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=is_stable&page=12121",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12119",
"results": [
{
"id": "mp-1225046",
"created_at": "2022-09-04T14:48:07.169507Z",
"structure_string": "Er2 B1 Pd6\n1.0\n4.283346 0.000000 0.000000\n0.000000 4.283346 0.000000\n0.000000 0.000000 8.083784\nEr B Pd\n2 1 6\ndirect\n0.000000 0.000000 0.990276 Er\n0.000000 0.000000 0.509724 Er\n0.500000 0.500000 0.250000 B\n0.500000 0.500000 0.989872 Pd\n0.500000 0.500000 0.510128 Pd\n0.500000 0.000000 0.250000 Pd\n0.500000 0.000000 0.750000 Pd\n0.000000 0.500000 0.250000 Pd\n0.000000 0.500000 0.750000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Er",
"B",
"Pd"
],
"chemical_system": "B-Er-Pd",
"density": 11.015305106868905,
"density_atomic": 0.0606822247130932,
"volume": 148.31361313056968,
"volume_molar": 9.924060609960833,
"formula_full": "Er2 B1 Pd6",
"formula_reduced": "Er2BPd6",
"formula_anonymous": "AB2C6",
"energy": -54.32266459,
"energy_per_atom": -6.035851621111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.32266459,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.294000Z",
"spacegroup": 123
},
{
"id": "mp-752714",
"created_at": "2022-09-04T14:48:06.330051Z",
"structure_string": "P8 W2 O26\n1.0\n5.212838 0.000000 0.000000\n1.206174 7.901575 0.000000\n0.829532 2.691994 13.667629\nP W O\n8 2 26\ndirect\n0.119121 0.795011 0.127369 P\n0.338348 0.574877 0.315344 P\n0.303843 0.647621 0.803067 P\n0.679681 0.349131 0.203206 P\n0.638801 0.430105 0.677729 P\n0.990193 0.103522 0.351738 P\n0.872491 0.207992 0.863128 P\n0.995533 0.880123 0.651219 P\n0.433627 0.048750 0.754137 W\n0.555129 0.947482 0.240866 W\n0.170560 0.019664 0.669899 O\n0.270600 0.013431 0.330097 O\n0.160718 0.124534 0.843029 O\n0.153178 0.757475 0.029440 O\n0.032211 0.739378 0.754369 O\n0.167553 0.633798 0.217878 O\n0.064036 0.807873 0.563826 O\n0.191302 0.559101 0.407610 O\n0.302976 0.924099 0.150786 O\n0.285133 0.506265 0.885313 O\n0.553266 0.190566 0.183958 O\n0.504439 0.397921 0.296778 O\n0.450541 0.286189 0.691902 O\n0.468697 0.596208 0.708429 O\n0.542948 0.708438 0.298857 O\n0.430787 0.809213 0.817965 O\n0.705656 0.492557 0.122756 O\n0.698799 0.073457 0.838610 O\n0.765538 0.468046 0.582073 O\n0.947398 0.255816 0.253692 O\n0.818178 0.252092 0.959047 O\n0.940265 0.164213 0.443570 O\n0.832243 0.362376 0.768244 O\n0.708618 0.968171 0.664605 O\n0.838210 0.883457 0.153924 O\n0.805184 0.972490 0.331420 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 3.0424124800975667,
"density_atomic": 0.06394718392041945,
"volume": 562.964587225624,
"volume_molar": 9.417366631022238,
"formula_full": "P8 W2 O26",
"formula_reduced": "P4WO13",
"formula_anonymous": "AB4C13",
"energy": -283.14500227,
"energy_per_atom": -7.865138951944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.40700227,
"band_gap": 1.9875,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.776000Z",
"spacegroup": 1
},
{
"id": "mp-1120781",
"created_at": "2022-09-04T14:48:06.461360Z",
"structure_string": "Ni6 Se8\n1.0\n0.000000 4.995724 4.995724\n4.995724 0.000000 4.995724\n4.995724 4.995724 0.000000\nNi Se\n6 8\ndirect\n0.500000 0.500000 0.500000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.750000 0.750000 0.750000 Ni\n0.625000 0.125000 0.125000 Ni\n0.884014 0.884014 0.884014 Se\n0.884014 0.884014 0.347959 Se\n0.365986 0.365986 0.365986 Se\n0.365986 0.365986 0.902041 Se\n0.884014 0.347959 0.884014 Se\n0.365986 0.902041 0.365986 Se\n0.902041 0.365986 0.365986 Se\n0.347959 0.884014 0.884014 Se\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ni",
"Se"
],
"chemical_system": "Ni-Se",
"density": 6.5516161335392,
"density_atomic": 0.056143919690035744,
"volume": 249.35914836891374,
"volume_molar": 10.726256366223735,
"formula_full": "Ni6 Se8",
"formula_reduced": "Ni3Se4",
"formula_anonymous": "A3B4",
"energy": -70.72607701999999,
"energy_per_atom": -5.0518626442857135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.95007702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0296105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.209000Z",
"spacegroup": 227
},
{
"id": "mp-2323",
"created_at": "2022-09-04T14:48:06.646742Z",
"structure_string": "Be1 Cu1\n1.0\n2.688247 0.000000 0.000000\n0.000000 2.688247 0.000000\n0.000000 0.000000 2.688247\nBe Cu\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Be",
"Cu"
],
"chemical_system": "Be-Cu",
"density": 6.201946001251134,
"density_atomic": 0.10294908386310031,
"volume": 19.427079143895646,
"volume_molar": 5.849630258009993,
"formula_full": "Be1 Cu1",
"formula_reduced": "BeCu",
"formula_anonymous": "AB",
"energy": -8.03910815,
"energy_per_atom": -4.019554075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.03910815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.848000Z",
"spacegroup": 221
},
{
"id": "mp-754679",
"created_at": "2022-09-04T14:48:06.656478Z",
"structure_string": "Li5 V2 Fe3 O10\n1.0\n5.165950 0.000000 0.000000\n-0.870921 5.137791 0.000000\n-2.560749 -2.118067 7.077196\nLi V Fe O\n5 2 3 10\ndirect\n0.185798 0.496779 0.406660 Li\n0.392077 0.493313 0.785317 Li\n0.000000 0.000000 0.500000 Li\n0.607923 0.506687 0.214683 Li\n0.814202 0.503221 0.593340 Li\n0.591118 0.985833 0.680961 V\n0.408882 0.014167 0.319039 V\n0.000000 0.500000 0.000000 Fe\n0.198729 0.996134 0.891063 Fe\n0.801271 0.003866 0.108937 Fe\n0.804956 0.773047 0.851788 O\n0.591498 0.220039 0.935461 O\n0.405426 0.236110 0.542770 O\n0.014165 0.764403 0.243542 O\n0.218378 0.768811 0.659958 O\n0.781622 0.231189 0.340042 O\n0.985835 0.235597 0.756458 O\n0.594574 0.763890 0.457230 O\n0.408502 0.779961 0.064539 O\n0.195044 0.226953 0.148212 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 4.102879086974052,
"density_atomic": 0.10647364949595306,
"volume": 187.83990306221426,
"volume_molar": 5.655991682927047,
"formula_full": "Li5 V2 Fe3 O10",
"formula_reduced": "Li5V2Fe3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -145.53096983,
"energy_per_atom": -7.2765484915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.49296983,
"band_gap": 1.0231999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9999816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.124000Z",
"spacegroup": 2
},
{
"id": "mp-558272",
"created_at": "2022-09-04T14:48:06.658889Z",
"structure_string": "Na6 Th2 P6 O22\n1.0\n6.533764 0.000000 0.000000\n-2.083620 8.571110 0.000000\n-0.515870 -3.271241 8.391633\nNa Th P O\n6 2 6 22\ndirect\n0.400288 0.177692 0.562158 Na\n0.362029 0.990676 0.135523 Na\n0.637971 0.009324 0.864477 Na\n0.599712 0.822308 0.437842 Na\n0.295471 0.585518 0.035036 Na\n0.704529 0.414482 0.964964 Na\n0.925642 0.666551 0.709335 Th\n0.074358 0.333449 0.290665 Th\n0.907827 0.226829 0.641277 P\n0.592241 0.379603 0.298689 P\n0.407759 0.620397 0.701311 P\n0.852538 0.860763 0.126859 P\n0.092173 0.773171 0.358723 P\n0.147462 0.139237 0.873141 P\n0.230077 0.532074 0.552179 O\n0.596401 0.742661 0.664991 O\n0.291821 0.723072 0.829836 O\n0.993406 0.966121 0.837687 O\n0.082867 0.276976 0.005887 O\n0.380954 0.147773 0.896641 O\n0.296633 0.894217 0.352594 O\n0.006594 0.033879 0.162313 O\n0.619046 0.852227 0.103359 O\n0.047249 0.792786 0.527649 O\n0.952751 0.207214 0.472351 O\n0.917133 0.723024 0.994113 O\n0.403599 0.257339 0.335009 O\n0.920566 0.408793 0.748404 O\n0.113160 0.183801 0.712696 O\n0.703367 0.105783 0.647406 O\n0.708179 0.276928 0.170164 O\n0.505517 0.501018 0.754044 O\n0.886840 0.816199 0.287304 O\n0.494483 0.498982 0.245956 O\n0.079434 0.591207 0.251596 O\n0.769923 0.467926 0.447821 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Th",
"P",
"O"
],
"chemical_system": "Na-O-P-Th",
"density": 4.027611399383289,
"density_atomic": 0.07660471587917252,
"volume": 469.94495817701704,
"volume_molar": 7.86131857665086,
"formula_full": "Na6 Th2 P6 O22",
"formula_reduced": "Na3ThP3O11",
"formula_anonymous": "AB3C3D11",
"energy": -271.31993727,
"energy_per_atom": -7.536664924166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.20593727,
"band_gap": 4.9779,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004947,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.142000Z",
"spacegroup": 2
},
{
"id": "mp-625657",
"created_at": "2022-09-04T14:48:06.668963Z",
"structure_string": "Te8 H8 O24\n1.0\n8.271378 0.000000 0.000000\n0.000000 4.911386 0.000000\n0.000000 0.489732 12.056168\nTe H O\n8 8 24\ndirect\n0.699323 0.986843 0.385509 Te\n0.781362 0.485408 0.606571 Te\n0.218638 0.485408 0.106571 Te\n0.300677 0.986843 0.885509 Te\n0.597538 0.877288 0.082253 Te\n0.912264 0.317203 0.928619 Te\n0.087736 0.317203 0.428619 Te\n0.402462 0.877288 0.582253 Te\n0.642110 0.212978 0.756573 H\n0.357890 0.212978 0.256573 H\n0.769268 0.510110 0.142919 H\n0.230732 0.510110 0.642919 H\n0.607725 0.441004 0.298408 H\n0.883269 0.882049 0.701415 H\n0.116731 0.882049 0.201415 H\n0.392275 0.441004 0.798408 H\n0.703260 0.755245 0.264751 O\n0.758286 0.218619 0.733322 O\n0.241714 0.218619 0.233322 O\n0.296740 0.755245 0.764751 O\n0.708169 0.522700 0.072720 O\n0.801166 0.996007 0.966857 O\n0.198834 0.996007 0.466857 O\n0.291831 0.522700 0.572720 O\n0.592659 0.674312 0.654902 O\n0.903194 0.172054 0.344738 O\n0.096806 0.172054 0.844738 O\n0.407341 0.674312 0.154902 O\n0.654215 0.232574 0.514778 O\n0.835240 0.731026 0.478353 O\n0.164760 0.731026 0.978353 O\n0.345785 0.232574 0.014778 O\n0.502706 0.801645 0.437984 O\n0.975171 0.280524 0.571857 O\n0.024829 0.280524 0.071857 O\n0.497294 0.801645 0.937984 O\n0.570292 0.246404 0.294762 O\n0.920033 0.690178 0.702189 O\n0.079967 0.690178 0.202189 O\n0.429708 0.246404 0.794762 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Te",
"H",
"O"
],
"chemical_system": "H-O-Te",
"density": 4.7902000991629965,
"density_atomic": 0.08167116747949568,
"volume": 489.7689262253093,
"volume_molar": 7.373643534007171,
"formula_full": "Te8 H8 O24",
"formula_reduced": "TeHO3",
"formula_anonymous": "ABC3",
"energy": -225.3463746,
"energy_per_atom": -5.633659365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.8583746,
"band_gap": 2.1801,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.899000Z",
"spacegroup": 7
},
{
"id": "mp-774911",
"created_at": "2022-09-04T14:48:06.683222Z",
"structure_string": "Ti1 Mn3 Sb2 P6 O24\n1.0\n8.867949 0.061807 0.043626\n4.519369 7.630179 0.043625\n4.519369 2.596707 7.174864\nTi Mn Sb P O\n1 3 2 6 24\ndirect\n0.853705 0.853705 0.853705 Ti\n0.153903 0.153903 0.153903 Mn\n0.349419 0.349419 0.349419 Mn\n0.647611 0.647611 0.647611 Mn\n0.011006 0.011006 0.011006 Sb\n0.501132 0.501132 0.501132 Sb\n0.248102 0.546532 0.953636 P\n0.546532 0.953636 0.248102 P\n0.953636 0.248102 0.546532 P\n0.038208 0.750817 0.459505 P\n0.459505 0.038208 0.750817 P\n0.750817 0.459505 0.038208 P\n0.108030 0.297233 0.521117 O\n0.297233 0.521117 0.108030 O\n0.060891 0.918524 0.264732 O\n0.521117 0.108030 0.297233 O\n0.987027 0.817937 0.615203 O\n0.231164 0.591769 0.446038 O\n0.264732 0.060891 0.918524 O\n0.446038 0.231164 0.591769 O\n0.200982 0.385919 0.985832 O\n0.591769 0.446038 0.231164 O\n0.080081 0.735229 0.926623 O\n0.385919 0.985832 0.200982 O\n0.615203 0.987027 0.817937 O\n0.918524 0.264732 0.060891 O\n0.411997 0.570406 0.759598 O\n0.817937 0.615203 0.987027 O\n0.570406 0.759598 0.411997 O\n0.735229 0.926623 0.080081 O\n0.759598 0.411997 0.570406 O\n0.985832 0.200982 0.385919 O\n0.488595 0.886569 0.694926 O\n0.926623 0.080081 0.735229 O\n0.694926 0.488595 0.886569 O\n0.886569 0.694926 0.488595 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Mn",
"Sb",
"P",
"O"
],
"chemical_system": "Mn-O-P-Sb-Ti",
"density": 3.5385097112705997,
"density_atomic": 0.07476770139602387,
"volume": 481.4913301843792,
"volume_molar": 8.054468236361023,
"formula_full": "Ti1 Mn3 Sb2 P6 O24",
"formula_reduced": "TiMn3Sb2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -284.66336481,
"energy_per_atom": -7.907315689166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.17136481,
"band_gap": 0.0253999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0000398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.306000Z",
"spacegroup": 146
},
{
"id": "mp-1225422",
"created_at": "2022-09-04T14:48:06.371816Z",
"structure_string": "Fe20 Bi16 O52 F4\n1.0\n8.437024 0.000000 0.000000\n0.000000 8.437024 0.000000\n0.000000 0.000000 18.436850\nFe Bi O F\n20 16 52 4\ndirect\n0.163814 0.649661 0.249890 Fe\n0.149661 0.336186 0.749890 Fe\n0.336186 0.149661 0.250110 Fe\n0.649661 0.163814 0.750110 Fe\n0.836186 0.350339 0.249890 Fe\n0.850339 0.663814 0.749890 Fe\n0.663814 0.850339 0.250110 Fe\n0.350339 0.836186 0.750110 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.330742 Fe\n0.500000 0.500000 0.830742 Fe\n0.500000 0.500000 0.330470 Fe\n0.000000 0.000000 0.830470 Fe\n0.000000 0.000000 0.169530 Fe\n0.500000 0.500000 0.669530 Fe\n0.500000 0.500000 0.169258 Fe\n0.000000 0.000000 0.669258 Fe\n0.340491 0.827055 0.406890 Bi\n0.327055 0.159509 0.906890 Bi\n0.159086 0.328017 0.407578 Bi\n0.828017 0.340914 0.907578 Bi\n0.340914 0.828017 0.092422 Bi\n0.328017 0.159086 0.592422 Bi\n0.159509 0.327055 0.093110 Bi\n0.827055 0.340491 0.593110 Bi\n0.659086 0.171983 0.092422 Bi\n0.671983 0.840914 0.592422 Bi\n0.840491 0.672945 0.093110 Bi\n0.172945 0.659509 0.593110 Bi\n0.659509 0.172945 0.406890 Bi\n0.672945 0.840491 0.906890 Bi\n0.840914 0.671983 0.407578 Bi\n0.171983 0.659086 0.907578 Bi\n0.123529 0.209729 0.836258 O\n0.709729 0.376471 0.336258 O\n0.373800 0.709064 0.836573 O\n0.209064 0.126200 0.336573 O\n0.126200 0.209064 0.663427 O\n0.709064 0.373800 0.163427 O\n0.376471 0.709729 0.663742 O\n0.209729 0.123529 0.163742 O\n0.873800 0.790936 0.663427 O\n0.290936 0.626200 0.163427 O\n0.623529 0.290271 0.663742 O\n0.790271 0.876471 0.163742 O\n0.876471 0.790271 0.836258 O\n0.290271 0.623529 0.336258 O\n0.626200 0.290936 0.836573 O\n0.790936 0.873800 0.336573 O\n0.139780 0.919917 0.583880 O\n0.419917 0.360220 0.083880 O\n0.360448 0.419525 0.583907 O\n0.919525 0.139552 0.083907 O\n0.139552 0.919525 0.916093 O\n0.419525 0.360448 0.416093 O\n0.360220 0.419917 0.916120 O\n0.919917 0.139780 0.416120 O\n0.860448 0.080475 0.916093 O\n0.580475 0.639552 0.416093 O\n0.639780 0.580083 0.916120 O\n0.080083 0.860220 0.416120 O\n0.860220 0.080083 0.583880 O\n0.580083 0.639780 0.083880 O\n0.639552 0.580475 0.583907 O\n0.080475 0.860448 0.083907 O\n0.409031 0.364759 0.249719 O\n0.864759 0.090969 0.749719 O\n0.090969 0.864759 0.250281 O\n0.364759 0.409031 0.750281 O\n0.590969 0.635241 0.249719 O\n0.135241 0.909031 0.749719 O\n0.909031 0.135241 0.250281 O\n0.635241 0.590969 0.750281 O\n0.171955 0.171955 0.000000 O\n0.671955 0.328045 0.500000 O\n0.328304 0.671696 0.000000 O\n0.171696 0.171696 0.500000 O\n0.671696 0.328304 0.000000 O\n0.328045 0.671955 0.500000 O\n0.828304 0.828304 0.500000 O\n0.828045 0.828045 0.000000 O\n0.000000 0.500000 0.249814 O\n0.000000 0.500000 0.749814 O\n0.500000 0.000000 0.250186 O\n0.500000 0.000000 0.750186 O\n0.000000 0.500000 0.503878 F\n0.000000 0.500000 0.003878 F\n0.500000 0.000000 0.996122 F\n0.500000 0.000000 0.496122 F\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Fe",
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-Fe-O",
"density": 6.792673066293459,
"density_atomic": 0.07010072926561861,
"volume": 1312.397188500035,
"volume_molar": 8.590696306712461,
"formula_full": "Fe20 Bi16 O52 F4",
"formula_reduced": "Fe5Bi4O13F",
"formula_anonymous": "AB4C5D13",
"energy": -655.44169369,
"energy_per_atom": -7.124366235760869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -572.74969369,
"band_gap": 2.0697,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 100.0879476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.776000Z",
"spacegroup": 94
},
{
"id": "mp-1192997",
"created_at": "2022-09-04T14:48:06.372782Z",
"structure_string": "Cs1 Fe1 P1 H12 O10\n1.0\n-5.100109 -5.080759 -0.001455\n-5.083127 -0.018385 -5.093786\n-0.015207 -5.066945 -5.096401\nCs Fe P H O\n1 1 1 12 10\ndirect\n0.249729 0.250402 0.250206 Cs\n0.998139 0.002525 0.001413 Fe\n0.750237 0.749587 0.749861 P\n0.382490 0.734176 0.732722 H\n0.382314 0.734259 0.148730 H\n0.383098 0.149079 0.732872 H\n0.734910 0.383174 0.148611 H\n0.734547 0.381510 0.735508 H\n0.148978 0.382180 0.735693 H\n0.733293 0.148629 0.383283 H\n0.148645 0.735383 0.381737 H\n0.732968 0.735516 0.382116 H\n0.150609 0.732736 0.734045 H\n0.734758 0.148505 0.734091 H\n0.734797 0.732881 0.149491 H\n0.212225 0.788025 0.787304 O\n0.211588 0.790568 0.210354 O\n0.212602 0.210741 0.789391 O\n0.788256 0.211734 0.212099 O\n0.788250 0.209886 0.789868 O\n0.786926 0.789685 0.210940 O\n0.015866 0.660825 0.661199 O\n0.661301 0.016694 0.660581 O\n0.661408 0.660439 0.016591 O\n0.662061 0.660855 0.661288 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Cs",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Cs-Fe-H-O-P",
"density": 2.4800233598118737,
"density_atomic": 0.09529438111853442,
"volume": 262.34495367468827,
"volume_molar": 6.319512954818608,
"formula_full": "Cs1 Fe1 P1 H12 O10",
"formula_reduced": "CsFeP(H6O5)2",
"formula_anonymous": "ABCD10E12",
"energy": -145.02544297,
"energy_per_atom": -5.8010177188,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.89944297,
"band_gap": 4.6479,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001143,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.272000Z",
"spacegroup": 216
},
{
"id": "mp-1105101",
"created_at": "2022-09-04T14:48:06.379079Z",
"structure_string": "Ba9 In4\n1.0\n-7.093465 7.093465 2.987519\n7.093465 -7.093465 2.987519\n7.093465 7.093465 -2.987519\nBa In\n9 4\ndirect\n0.500000 0.500000 0.000000 Ba\n0.186632 0.111367 0.297998 Ba\n0.813368 0.888633 0.702002 Ba\n0.888633 0.186632 0.075265 Ba\n0.111367 0.813368 0.924735 Ba\n0.124706 0.387944 0.512649 Ba\n0.875294 0.612056 0.487351 Ba\n0.612056 0.124706 0.736762 Ba\n0.387944 0.875294 0.263238 Ba\n0.400961 0.262522 0.663483 In\n0.599039 0.737478 0.336517 In\n0.737478 0.400961 0.138438 In\n0.262522 0.599039 0.861562 In\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Ba",
"In"
],
"chemical_system": "Ba-In",
"density": 4.681514321120018,
"density_atomic": 0.02162000671768974,
"volume": 601.2949103000624,
"volume_molar": 27.854481446911922,
"formula_full": "Ba9 In4",
"formula_reduced": "Ba9In4",
"formula_anonymous": "A4B9",
"energy": -31.965560160000003,
"energy_per_atom": -2.458889243076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.965560160000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0381443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.589000Z",
"spacegroup": 87
},
{
"id": "mp-6870",
"created_at": "2022-09-04T14:48:06.539926Z",
"structure_string": "K1 Be2 B1 O3 F2\n1.0\n6.610089 -2.227873 0.000000\n6.610089 2.227873 0.000000\n5.859204 0.000000 3.785026\nK Be B O F\n1 2 1 3 2\ndirect\n0.000000 0.000000 0.000000 K\n0.196319 0.196319 0.196319 Be\n0.803681 0.803681 0.803681 Be\n0.500000 0.500000 0.500000 B\n0.190559 0.500000 0.809441 O\n0.500000 0.809441 0.190559 O\n0.809441 0.190559 0.500000 O\n0.275672 0.275672 0.275672 F\n0.724328 0.724328 0.724328 F\n",
"nsites": 9,
"nelements": 5,
"elements": [
"K",
"Be",
"B",
"O",
"F"
],
"chemical_system": "B-Be-F-K-O",
"density": 2.2928308449159993,
"density_atomic": 0.0807320367950959,
"volume": 111.47990757179446,
"volume_molar": 7.459418836768179,
"formula_full": "K1 Be2 B1 O3 F2",
"formula_reduced": "KBe2BO3F2",
"formula_anonymous": "ABC2D2E3",
"energy": -62.50386805,
"energy_per_atom": -6.9448742277777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.51886805,
"band_gap": 6.1082,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.497000Z",
"spacegroup": 155
}
]
}