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=-energy_above_hull&page=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12192",
"results": [
{
"id": "mp-850970",
"created_at": "2022-09-04T14:43:42.865164Z",
"structure_string": "Co8 O12 F4\n1.0\n0.000153 -0.000144 -6.078374\n4.632342 4.632382 -0.000005\n4.266106 -4.266090 -3.039356\nCo O F\n8 12 4\ndirect\n0.750388 0.464569 0.499254 Co\n0.250387 0.535420 0.499250 Co\n0.999688 0.000024 0.500606 Co\n0.499698 0.999981 0.500614 Co\n0.999613 0.964566 0.000749 Co\n0.499612 0.035446 0.000745 Co\n0.750301 0.500019 0.999389 Co\n0.250311 0.499976 0.999397 Co\n0.146259 0.999769 0.207358 O\n0.646266 0.000219 0.207352 O\n0.103729 0.500230 0.292665 O\n0.603721 0.499780 0.292673 O\n0.501114 0.319260 0.997710 O\n0.748886 0.180726 0.502291 O\n0.001116 0.680758 0.997713 O\n0.248885 0.819256 0.502286 O\n0.353284 0.000186 0.793504 O\n0.853294 0.999807 0.793505 O\n0.396718 0.500192 0.706468 O\n0.896729 0.499815 0.706469 O\n0.999254 0.281666 0.001650 F\n0.250744 0.218329 0.498353 F\n0.499267 0.718339 0.001627 F\n0.750738 0.781666 0.498370 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 5.111117867198518,
"density_atomic": 0.09990059356409034,
"volume": 240.23881284151744,
"volume_molar": 6.028133112278807,
"formula_full": "Co8 O12 F4",
"formula_reduced": "Co2O3F",
"formula_anonymous": "AB2C3",
"energy": -155.45189748,
"energy_per_atom": -6.477162395000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.25589748,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.028000Z",
"spacegroup": 64
},
{
"id": "mp-1094519",
"created_at": "2022-09-04T14:43:42.904435Z",
"structure_string": "Mg3 Sn1\n1.0\n-1.728645 2.661784 5.129178\n1.728645 -2.661784 5.129178\n1.728645 2.661784 -5.129178\nMg Sn\n3 1\ndirect\n0.836797 0.500000 0.336797 Mg\n0.249250 0.251052 0.998198 Mg\n0.747147 0.748948 0.998198 Mg\n0.333472 0.000000 0.333472 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn",
"density": 3.3706594675049426,
"density_atomic": 0.04237147715455951,
"volume": 94.40312843965998,
"volume_molar": 14.21272319119979,
"formula_full": "Mg3 Sn1",
"formula_reduced": "Mg3Sn",
"formula_anonymous": "AB3",
"energy": -8.99637812,
"energy_per_atom": -2.24909453,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.99637812,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.852000Z",
"spacegroup": 44
},
{
"id": "mp-1186795",
"created_at": "2022-09-04T14:43:42.927734Z",
"structure_string": "Pu1 Pb1 Au2\n1.0\n0.000000 3.581438 3.581438\n3.581438 0.000000 3.581438\n3.581438 3.581438 0.000000\nPu Pb Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Pb\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pu",
"Pb",
"Au"
],
"chemical_system": "Au-Pb-Pu",
"density": 15.27467297246112,
"density_atomic": 0.043536918196156196,
"volume": 91.87604832243623,
"volume_molar": 13.83226238675682,
"formula_full": "Pu1 Pb1 Au2",
"formula_reduced": "PuPbAu2",
"formula_anonymous": "ABC2",
"energy": -25.89331811,
"energy_per_atom": -6.4733295275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.89331811,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4411989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.734000Z",
"spacegroup": 225
},
{
"id": "mp-24810",
"created_at": "2022-09-04T14:43:42.935291Z",
"structure_string": "Na4 B4 H16\n1.0\n4.272996 0.000000 0.000000\n0.000000 7.021445 0.000000\n0.000000 0.000000 7.540040\nNa B H\n4 4 16\ndirect\n0.250000 0.251568 0.510772 Na\n0.750000 0.748432 0.489228 Na\n0.750000 0.751568 0.989228 Na\n0.250000 0.248432 0.010772 Na\n0.250000 0.923273 0.773385 B\n0.750000 0.076727 0.226615 B\n0.750000 0.423273 0.726615 B\n0.250000 0.576727 0.273385 B\n0.515090 0.509495 0.680535 H\n0.015090 0.490505 0.319465 H\n0.484910 0.009495 0.819465 H\n0.984910 0.990505 0.180535 H\n0.484910 0.490505 0.319465 H\n0.984910 0.509495 0.680535 H\n0.515090 0.990505 0.180535 H\n0.015090 0.009495 0.819465 H\n0.250000 0.737405 0.336028 H\n0.750000 0.262595 0.663972 H\n0.750000 0.237405 0.163972 H\n0.250000 0.762595 0.836028 H\n0.750000 0.090096 0.389995 H\n0.250000 0.909904 0.610005 H\n0.250000 0.590096 0.110005 H\n0.750000 0.409904 0.889995 H\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"B",
"H"
],
"chemical_system": "B-H-Na",
"density": 1.11081524455256,
"density_atomic": 0.10609101570532507,
"volume": 226.22085235437478,
"volume_molar": 5.676390898855093,
"formula_full": "Na4 B4 H16",
"formula_reduced": "NaBH4",
"formula_anonymous": "ABC4",
"energy": -96.26467668,
"energy_per_atom": -4.011028195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.40067668,
"band_gap": 6.2386,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.219000Z",
"spacegroup": 62
},
{
"id": "mp-867722",
"created_at": "2022-09-04T14:43:42.965298Z",
"structure_string": "Pr1 Nd1 O2\n1.0\n5.997114 -1.789986 0.000000\n5.997114 1.789986 0.000000\n5.462849 0.000000 3.053966\nPr Nd O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Nd\n0.256287 0.256287 0.256287 O\n0.743713 0.743713 0.743713 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pr",
"Nd",
"O"
],
"chemical_system": "Nd-O-Pr",
"density": 8.03203437664513,
"density_atomic": 0.061006183851166844,
"volume": 65.5671236502608,
"volume_molar": 9.871361196254888,
"formula_full": "Pr1 Nd1 O2",
"formula_reduced": "PrNdO2",
"formula_anonymous": "ABC2",
"energy": -31.68005971,
"energy_per_atom": -7.9200149275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.30605971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.9e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.156000Z",
"spacegroup": 166
},
{
"id": "mp-1048165",
"created_at": "2022-09-04T14:43:43.028628Z",
"structure_string": "Ba2 Bi8 O14\n1.0\n3.934878 -6.815408 0.000000\n3.934878 6.815408 0.000000\n0.000000 0.000000 13.361740\nBa Bi O\n2 8 14\ndirect\n0.666667 0.333333 0.400914 Ba\n0.333333 0.666667 0.900914 Ba\n0.834462 0.165538 0.193042 Bi\n0.668925 0.834462 0.693042 Bi\n0.165538 0.331075 0.693042 Bi\n0.834462 0.668925 0.193042 Bi\n0.331075 0.165538 0.193042 Bi\n0.165538 0.834462 0.693042 Bi\n0.000000 0.000000 0.460968 Bi\n0.000000 0.000000 0.960968 Bi\n0.858602 0.141398 0.030981 O\n0.717203 0.858602 0.530981 O\n0.141398 0.282797 0.530981 O\n0.858602 0.717203 0.030981 O\n0.282797 0.141398 0.030981 O\n0.141398 0.858602 0.530981 O\n0.000000 0.000000 0.749521 O\n0.000000 0.000000 0.249521 O\n0.535886 0.464114 0.256860 O\n0.071772 0.535886 0.756860 O\n0.464114 0.928228 0.756860 O\n0.535886 0.071772 0.256860 O\n0.464114 0.535886 0.756860 O\n0.928228 0.464114 0.256860 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O",
"density": 5.02910268026534,
"density_atomic": 0.03348845393445089,
"volume": 716.664915226506,
"volume_molar": 17.982737488531193,
"formula_full": "Ba2 Bi8 O14",
"formula_reduced": "BaBi4O7",
"formula_anonymous": "AB4C7",
"energy": -140.74345305,
"energy_per_atom": -5.86431054375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.12545305,
"band_gap": 2.0387000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.093000Z",
"spacegroup": 186
},
{
"id": "mp-1031101",
"created_at": "2022-09-04T14:43:43.045865Z",
"structure_string": "Li1 Mg6 Bi1 O8\n1.0\n8.866713 0.000000 0.000000\n0.000000 4.443608 0.000000\n0.000000 0.000000 4.443608\nLi Mg Bi O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.223581 0.000000 0.500000 Mg\n0.776419 -0.000000 0.500000 Mg\n0.223581 0.500000 0.000000 Mg\n0.776419 0.500000 -0.000000 Mg\n0.500000 -0.000000 0.000000 Bi\n0.236784 0.000000 0.000000 O\n0.763216 -0.000000 -0.000000 O\n0.253686 0.500000 0.500000 O\n0.746314 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Li-Mg-O",
"density": 4.64500724612918,
"density_atomic": 0.09138730103143698,
"volume": 175.07902979316617,
"volume_molar": 6.589691009616753,
"formula_full": "Li1 Mg6 Bi1 O8",
"formula_reduced": "LiMg6BiO8",
"formula_anonymous": "ABC6D8",
"energy": -96.30604698,
"energy_per_atom": -6.01912793625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.81004698,
"band_gap": 4.667599999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.305000Z",
"spacegroup": 123
},
{
"id": "mp-12730",
"created_at": "2022-09-04T14:43:43.120161Z",
"structure_string": "Ba2 Yb1 Ru1 O6\n1.0\n0.000000 4.203927 4.203927\n4.203927 0.000000 4.203927\n4.203927 4.203927 0.000000\nBa Yb Ru O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Ru\n0.768554 0.768554 0.231446 O\n0.768554 0.231446 0.768554 O\n0.231446 0.768554 0.231446 O\n0.768554 0.231446 0.231446 O\n0.231446 0.231446 0.768554 O\n0.231446 0.768554 0.768554 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Yb",
"Ru",
"O"
],
"chemical_system": "Ba-O-Ru-Yb",
"density": 7.205298207601165,
"density_atomic": 0.06729836391773601,
"volume": 148.59202241860993,
"volume_molar": 8.948420748179448,
"formula_full": "Ba2 Yb1 Ru1 O6",
"formula_reduced": "Ba2YbRuO6",
"formula_anonymous": "ABC2D6",
"energy": -70.93992353,
"energy_per_atom": -7.093992353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.81792353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0007114,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.765000Z",
"spacegroup": 225
},
{
"id": "mp-1180022",
"created_at": "2022-09-04T14:43:43.194555Z",
"structure_string": "P4 W18 O62\n1.0\n6.701869 0.000000 0.000000\n0.000000 5.425361 0.000000\n0.000000 5.334929 33.540747\nP W O\n4 18 62\ndirect\n0.364595 0.293675 0.716486 P\n0.864595 0.706325 0.783514 P\n0.135405 0.293675 0.216486 P\n0.635405 0.706325 0.283514 P\n0.330526 0.540448 0.454022 W\n0.169474 0.540448 0.954022 W\n0.338212 0.906343 0.591950 W\n0.669474 0.459552 0.545978 W\n0.661788 0.093657 0.408050 W\n0.838212 0.093657 0.908050 W\n0.507588 0.634116 0.860564 W\n0.670532 0.816571 0.685783 W\n0.829468 0.816571 0.185783 W\n0.161788 0.906343 0.091950 W\n0.992412 0.634116 0.360564 W\n0.000000 0.000000 0.500000 W\n0.329468 0.183429 0.314217 W\n0.007588 0.365884 0.639436 W\n0.492412 0.365884 0.139436 W\n0.170532 0.183429 0.814217 W\n0.500000 0.000000 0.000000 W\n0.830526 0.459552 0.045978 W\n0.491818 0.133087 0.358842 O\n0.663966 0.400926 0.095911 O\n0.681889 0.845017 0.882877 O\n0.801563 0.768700 0.739187 O\n0.498061 0.910621 0.292856 O\n0.826059 0.568021 0.668799 O\n0.151805 0.747711 0.477895 O\n0.331120 0.948979 0.047457 O\n0.657519 0.346623 0.879393 O\n0.326059 0.431979 0.831201 O\n0.848195 0.252289 0.522105 O\n0.987984 0.339712 0.927249 O\n0.831120 0.051021 0.452543 O\n0.668880 0.051021 0.952543 O\n0.836034 0.400926 0.595911 O\n0.474342 0.546745 0.711215 O\n0.348195 0.747711 0.977895 O\n0.673941 0.568021 0.168799 O\n0.149742 0.924907 0.334484 O\n0.008182 0.133087 0.858842 O\n0.025658 0.546745 0.211215 O\n0.525658 0.453255 0.288785 O\n0.821537 0.741273 0.525778 O\n0.301563 0.231300 0.760813 O\n0.181889 0.154983 0.617123 O\n0.512016 0.339712 0.427249 O\n0.336034 0.599074 0.904089 O\n0.842481 0.346623 0.379393 O\n0.675033 0.686708 0.809476 O\n0.198437 0.231300 0.260813 O\n0.985555 0.158606 0.068979 O\n0.998061 0.089379 0.207144 O\n0.649742 0.075093 0.165516 O\n0.318111 0.154983 0.117123 O\n0.001939 0.910621 0.792856 O\n0.818111 0.845017 0.382877 O\n0.321537 0.258727 0.974222 O\n0.175033 0.313292 0.690524 O\n0.850258 0.075093 0.665516 O\n0.012016 0.660288 0.072751 O\n0.487984 0.660288 0.572751 O\n0.698437 0.768700 0.239187 O\n0.173941 0.431979 0.331201 O\n0.508182 0.866913 0.641158 O\n0.974342 0.453255 0.788785 O\n0.014445 0.841394 0.931021 O\n0.514445 0.158606 0.568979 O\n0.485555 0.841394 0.431021 O\n0.350258 0.924907 0.834484 O\n0.824967 0.686708 0.309476 O\n0.501939 0.089379 0.707144 O\n0.157519 0.653377 0.620607 O\n0.678463 0.741273 0.025778 O\n0.991818 0.866913 0.141158 O\n0.651805 0.252289 0.022105 O\n0.324967 0.313292 0.190524 O\n0.168880 0.948979 0.547457 O\n0.342481 0.653377 0.120607 O\n0.500000 0.500000 0.500000 O\n0.178463 0.258727 0.474222 O\n0.000000 0.500000 0.000000 O\n0.163966 0.599074 0.404089 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 6.025081029241556,
"density_atomic": 0.06887823021542798,
"volume": 1219.5435297520887,
"volume_molar": 8.743169998945627,
"formula_full": "P4 W18 O62",
"formula_reduced": "P2W9O31",
"formula_anonymous": "A2B9C31",
"energy": -752.46708996,
"energy_per_atom": -8.957941547142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -629.98908996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.99994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.642000Z",
"spacegroup": 14
},
{
"id": "mp-758149",
"created_at": "2022-09-04T14:43:43.302614Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n9.763095 0.000000 0.000000\n-4.871222 8.475419 0.000000\n-0.007863 -0.044871 14.100765\nLi V P O\n8 6 16 58\ndirect\n0.101229 0.333743 0.445367 Li\n0.693547 0.919928 0.942085 Li\n0.093808 0.770973 0.935598 Li\n0.766381 0.093621 0.558397 Li\n0.234068 0.903446 0.442485 Li\n0.314706 0.094137 0.054212 Li\n0.768041 0.678845 0.058903 Li\n0.977128 0.953595 0.505590 Li\n0.567157 0.002336 0.749541 V\n0.433884 0.001748 0.249249 V\n0.000704 0.431997 0.244906 V\n0.995339 0.563034 0.750884 V\n0.433588 0.432474 0.744563 V\n0.561113 0.566452 0.259031 V\n0.231848 0.315706 0.156633 P\n0.084198 0.312303 0.659781 P\n0.694318 0.778179 0.657359 P\n0.338507 0.669899 0.868694 P\n0.325813 0.663615 0.371735 P\n0.680521 0.909012 0.160960 P\n0.775363 0.090562 0.341843 P\n0.087017 0.769014 0.154780 P\n0.915872 0.228431 0.844564 P\n0.223877 0.908895 0.658880 P\n0.317924 0.092884 0.838305 P\n0.665814 0.331661 0.629973 P\n0.665160 0.339160 0.131074 P\n0.306006 0.223168 0.342434 P\n0.916732 0.690583 0.338759 P\n0.765824 0.681645 0.842375 P\n0.211151 0.217638 0.425961 O\n0.255198 0.339238 0.666622 O\n0.996740 0.225307 0.930999 O\n0.089436 0.345243 0.164161 O\n0.384374 0.474607 0.179094 O\n0.343477 0.529654 0.816715 O\n0.540116 0.616592 0.665231 O\n0.749723 0.754298 0.932655 O\n0.659443 0.740578 0.167126 O\n0.183148 0.509565 0.327660 O\n0.088486 0.469313 0.670995 O\n0.479241 0.669245 0.325846 O\n0.359988 0.678633 0.973189 O\n0.324959 0.649197 0.476572 O\n0.488129 0.822677 0.823813 O\n0.100666 0.620575 0.176489 O\n0.187480 0.672466 0.835778 O\n0.657161 0.917145 0.661806 O\n0.792920 0.000078 0.250308 O\n0.791836 0.020486 0.431839 O\n0.749502 0.986979 0.069914 O\n0.519302 0.900516 0.182347 O\n0.320228 0.810740 0.335178 O\n0.741599 0.083939 0.837242 O\n0.382552 0.910981 0.674011 O\n0.086234 0.739581 0.671308 O\n0.992902 0.201731 0.748223 O\n0.004024 0.224070 0.570147 O\n0.005522 0.796000 0.419890 O\n0.921154 0.261600 0.332902 O\n0.621190 0.093178 0.328447 O\n0.252174 0.918088 0.156537 O\n0.672490 0.182436 0.672931 O\n0.478226 0.099125 0.820135 O\n0.243129 0.002093 0.927308 O\n0.214300 0.980471 0.567822 O\n0.207044 0.002847 0.748690 O\n0.339053 0.083416 0.338849 O\n0.815561 0.341515 0.178821 O\n0.909680 0.382036 0.824628 O\n0.514744 0.187315 0.168247 O\n0.677287 0.347669 0.026263 O\n0.659131 0.314094 0.525403 O\n0.513354 0.325814 0.673961 O\n0.922774 0.536813 0.328975 O\n0.806694 0.478838 0.674044 O\n0.343240 0.260722 0.835178 O\n0.207718 0.203964 0.246992 O\n0.239560 0.235971 0.069682 O\n0.466215 0.381238 0.330305 O\n0.666217 0.487549 0.174841 O\n0.617758 0.521637 0.820067 O\n0.914733 0.664833 0.842233 O\n0.998755 0.751385 0.064221 O\n0.991247 0.788439 0.241292 O\n0.742120 0.653260 0.335608 O\n0.798920 0.803263 0.575695 O\n0.788112 0.797813 0.755949 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.539968919102783,
"density_atomic": 0.07542082947480742,
"volume": 1166.78642508691,
"volume_molar": 7.984718282648371,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -669.5587382,
"energy_per_atom": -7.608622025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -619.5127382,
"band_gap": 0.7502000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.745000Z",
"spacegroup": 1
},
{
"id": "mp-30037",
"created_at": "2022-09-04T14:43:42.866886Z",
"structure_string": "Ag2 I2 O8\n1.0\n-2.724823 2.724823 6.065571\n2.724823 -2.724823 6.065571\n2.724823 2.724823 -6.065571\nAg I O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Ag\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.933947 0.319491 0.090492 O\n0.069491 0.478999 0.885543 O\n0.593456 0.183947 0.114457 O\n0.228999 0.843456 0.909508 O\n0.521001 0.406544 0.590492 O\n0.156544 0.066053 0.385543 O\n0.680509 0.771001 0.614457 O\n0.816053 0.930509 0.409508 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ag",
"I",
"O"
],
"chemical_system": "Ag-I-O",
"density": 5.5081809352390865,
"density_atomic": 0.0666151440068413,
"volume": 180.13921877535253,
"volume_molar": 9.0401977655134,
"formula_full": "Ag2 I2 O8",
"formula_reduced": "AgIO4",
"formula_anonymous": "ABC4",
"energy": -54.85377663,
"energy_per_atom": -4.5711480525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.35777663,
"band_gap": 0.1107999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007376,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.836000Z",
"spacegroup": 88
},
{
"id": "mp-1176422",
"created_at": "2022-09-04T14:43:42.870129Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n-6.591120 0.000000 0.000000\n0.234506 10.296464 0.000000\n-0.076513 -4.999312 -9.123503\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.995090 0.761628 0.010674 Na\n0.515011 0.761600 0.006537 Na\n0.970758 0.758063 0.508458 Na\n0.484989 0.238400 0.993463 Na\n0.004910 0.238372 0.989326 Na\n0.029242 0.241937 0.491542 Na\n0.255365 0.651092 0.187176 Mn\n0.259543 0.651312 0.678697 Mn\n0.744635 0.348908 0.812824 Mn\n0.740457 0.348688 0.321303 Mn\n0.751938 0.570505 0.177893 P\n0.754756 0.576179 0.681393 P\n0.248062 0.429495 0.822107 P\n0.245244 0.423821 0.318607 P\n0.252267 0.919946 0.347644 C\n0.248680 0.920004 0.843479 C\n0.747733 0.080054 0.652356 C\n0.751320 0.079996 0.156521 C\n0.754579 0.944749 0.574164 O\n0.760017 0.943383 0.074360 O\n0.263355 0.852117 0.201464 O\n0.251435 0.855069 0.700280 O\n0.247262 0.821057 0.393988 O\n0.256197 0.822465 0.891979 O\n0.939870 0.668335 0.187888 O\n0.566610 0.662381 0.183616 O\n0.941990 0.675667 0.695638 O\n0.566844 0.669579 0.700635 O\n0.760288 0.540066 0.812957 O\n0.249154 0.579712 0.967309 O\n0.757705 0.534259 0.307436 O\n0.241785 0.571495 0.463711 O\n0.750846 0.420288 0.032691 O\n0.239712 0.459934 0.187043 O\n0.758215 0.428505 0.536289 O\n0.242295 0.465741 0.692564 O\n0.433390 0.337619 0.816384 O\n0.060130 0.331665 0.812112 O\n0.433156 0.330421 0.299365 O\n0.058010 0.324333 0.304362 O\n0.752738 0.178943 0.606012 O\n0.743803 0.177535 0.108021 O\n0.736645 0.147883 0.798536 O\n0.748565 0.144931 0.299720 O\n0.245421 0.055251 0.425836 O\n0.239983 0.056617 0.925640 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.621842557660482,
"density_atomic": 0.07429316981526504,
"volume": 619.16862767307,
"volume_molar": 8.105914413094041,
"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -344.88950811,
"energy_per_atom": -7.497598002391305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.98150811,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0035553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.454000Z",
"spacegroup": 2
}
]
}