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=density&page=1742",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density&page=1740",
"results": [
{
"id": "mp-1186008",
"created_at": "2022-09-04T14:43:05.600474Z",
"structure_string": "Na6 Tc2\n1.0\n3.341003 -5.786786 0.000000\n3.341003 5.786786 0.000000\n0.000000 0.000000 5.483324\nNa Tc\n6 2\ndirect\n0.175627 0.351255 0.250000 Na\n0.648745 0.824373 0.250000 Na\n0.175627 0.824373 0.250000 Na\n0.824373 0.648745 0.750000 Na\n0.351255 0.175627 0.750000 Na\n0.824373 0.175627 0.750000 Na\n0.333333 0.666667 0.750000 Tc\n0.666667 0.333333 0.250000 Tc\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Na",
"Tc"
],
"chemical_system": "Na-Tc",
"density": 2.615336339375962,
"density_atomic": 0.03773130230856687,
"volume": 212.02554670856418,
"volume_molar": 15.960596087436604,
"formula_full": "Na6 Tc2",
"formula_reduced": "Na3Tc",
"formula_anonymous": "AB3",
"energy": -20.73381293,
"energy_per_atom": -2.59172661625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.73381293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1027804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.981000Z",
"spacegroup": 194
},
{
"id": "mp-758814",
"created_at": "2022-09-04T14:40:14.145944Z",
"structure_string": "Ca4 As8 H24 F72\n1.0\n15.130801 0.000000 0.000000\n0.000000 9.704637 0.000000\n0.000000 3.111630 9.303992\nCa As H F\n4 8 24 72\ndirect\n0.007806 0.297415 0.309473 Ca\n0.492194 0.797415 0.309473 Ca\n0.507806 0.202585 0.690527 Ca\n0.992194 0.702585 0.690527 Ca\n0.677734 0.416128 0.100081 As\n0.822266 0.916128 0.100081 As\n0.350248 0.123103 0.387503 As\n0.149752 0.623103 0.387503 As\n0.850248 0.376897 0.612497 As\n0.649752 0.876897 0.612497 As\n0.177734 0.083872 0.899919 As\n0.322266 0.583872 0.899919 As\n0.519736 0.108962 0.092954 H\n0.947121 0.162050 0.074064 H\n0.147074 0.294158 0.094482 H\n0.980264 0.608962 0.092954 H\n0.552879 0.662050 0.074064 H\n0.352926 0.794158 0.094482 H\n0.600614 0.309646 0.375212 H\n0.840109 0.162969 0.456075 H\n0.487817 0.472769 0.345390 H\n0.987817 0.027231 0.654610 H\n0.340109 0.337031 0.543925 H\n0.899386 0.809646 0.375212 H\n0.100614 0.190354 0.624788 H\n0.659891 0.662969 0.456075 H\n0.012183 0.972769 0.345390 H\n0.512183 0.527231 0.654610 H\n0.159891 0.837031 0.543925 H\n0.399386 0.690354 0.624788 H\n0.647074 0.205842 0.905518 H\n0.447121 0.337950 0.925936 H\n0.019736 0.391038 0.907046 H\n0.852926 0.705842 0.905518 H\n0.052879 0.837950 0.925936 H\n0.480264 0.891038 0.907046 H\n0.624190 0.301220 0.012333 F\n0.961234 0.261385 0.070258 F\n0.545980 0.020288 0.150289 F\n0.778342 0.335728 0.085559 F\n0.776359 0.016829 0.200852 F\n0.311950 0.444898 0.062443 F\n0.875810 0.801220 0.012333 F\n0.568518 0.489450 0.118752 F\n0.285843 0.131030 0.238585 F\n0.131189 0.349513 0.156930 F\n0.050298 0.056474 0.316736 F\n0.538766 0.761385 0.070258 F\n0.652402 0.272519 0.269303 F\n0.954020 0.520288 0.150289 F\n0.436296 0.219262 0.277218 F\n0.721658 0.835728 0.085559 F\n0.723641 0.516829 0.200852 F\n0.188050 0.944898 0.062443 F\n0.879636 0.152239 0.382349 F\n0.931482 0.989450 0.118752 F\n0.214157 0.631030 0.238585 F\n0.368811 0.849513 0.156930 F\n0.306657 0.289036 0.404908 F\n0.449702 0.556474 0.316736 F\n0.847598 0.772519 0.269303 F\n0.269183 0.025063 0.505280 F\n0.063704 0.719262 0.277218 F\n0.099751 0.454238 0.386237 F\n0.419790 0.110070 0.541845 F\n0.620364 0.652239 0.382349 F\n0.060648 0.159887 0.557769 F\n0.560648 0.340113 0.442231 F\n0.919790 0.389930 0.458155 F\n0.599751 0.045762 0.613763 F\n0.193343 0.789036 0.404908 F\n0.769183 0.474937 0.494720 F\n0.230817 0.525063 0.505280 F\n0.806657 0.210964 0.595092 F\n0.400249 0.954238 0.386237 F\n0.080210 0.610070 0.541845 F\n0.439352 0.659887 0.557769 F\n0.939352 0.840113 0.442231 F\n0.379636 0.347761 0.617651 F\n0.580210 0.889930 0.458155 F\n0.900249 0.545762 0.613763 F\n0.936296 0.280738 0.722782 F\n0.730817 0.974937 0.494720 F\n0.152402 0.227481 0.730697 F\n0.550298 0.443526 0.683264 F\n0.693343 0.710964 0.595092 F\n0.631188 0.150487 0.843070 F\n0.785843 0.368970 0.761415 F\n0.068518 0.010550 0.881248 F\n0.120364 0.847761 0.617651 F\n0.811950 0.055102 0.937557 F\n0.276359 0.483171 0.799148 F\n0.278342 0.164272 0.914441 F\n0.563704 0.780738 0.722782 F\n0.045980 0.479712 0.849711 F\n0.347598 0.727481 0.730697 F\n0.461234 0.238615 0.929742 F\n0.949702 0.943526 0.683264 F\n0.868811 0.650487 0.843070 F\n0.714157 0.868970 0.761415 F\n0.431482 0.510550 0.881248 F\n0.124190 0.198780 0.987667 F\n0.688050 0.555102 0.937557 F\n0.223641 0.983171 0.799148 F\n0.221658 0.664272 0.914441 F\n0.454020 0.979712 0.849711 F\n0.038766 0.738615 0.929742 F\n0.375810 0.698780 0.987667 F\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Ca",
"As",
"H",
"F"
],
"chemical_system": "As-Ca-F-H",
"density": 2.6153659371004094,
"density_atomic": 0.07905206378399064,
"volume": 1366.1882413988512,
"volume_molar": 7.617942494778465,
"formula_full": "Ca4 As8 H24 F72",
"formula_reduced": "CaAs2H6F18",
"formula_anonymous": "AB2C6D18",
"energy": -518.19344043,
"energy_per_atom": -4.798087411388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.92944043,
"band_gap": 5.005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010485,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.349000Z",
"spacegroup": 14
},
{
"id": "mp-760294",
"created_at": "2022-09-04T14:45:15.251576Z",
"structure_string": "Li8 V8 F40\n1.0\n7.905526 0.000000 0.000000\n0.000000 9.402292 0.000000\n0.000000 8.336231 10.446636\nLi V F\n8 8 40\ndirect\n0.634465 0.215516 0.911905 Li\n0.658059 0.663749 0.472631 Li\n0.134465 0.784484 0.588095 Li\n0.158059 0.336251 0.027369 Li\n0.841941 0.663749 0.972631 Li\n0.865535 0.215516 0.411905 Li\n0.341941 0.336251 0.527369 Li\n0.365535 0.784484 0.088095 Li\n0.200344 0.199425 0.816811 V\n0.225152 0.791649 0.332722 V\n0.725152 0.208351 0.167278 V\n0.700344 0.800575 0.683189 V\n0.299656 0.199425 0.316811 V\n0.274848 0.791649 0.832722 V\n0.774848 0.208351 0.667278 V\n0.799656 0.800575 0.183189 V\n0.245520 0.381642 0.648233 F\n0.770165 0.443998 0.613382 F\n0.809608 0.023939 0.025994 F\n0.404706 0.243419 0.862590 F\n0.016833 0.841402 0.233355 F\n0.337589 0.884029 0.185003 F\n0.092478 0.328084 0.858506 F\n0.426776 0.743311 0.421057 F\n0.093889 0.734975 0.465812 F\n0.704017 0.951317 0.233633 F\n0.592478 0.671916 0.641494 F\n0.204017 0.048683 0.266367 F\n0.593889 0.265025 0.034188 F\n0.926776 0.256689 0.078943 F\n0.904706 0.756581 0.637410 F\n0.270165 0.556002 0.886618 F\n0.837589 0.115971 0.314997 F\n0.745520 0.618358 0.851767 F\n0.516833 0.158598 0.266645 F\n0.309608 0.976061 0.474006 F\n0.690392 0.023939 0.525994 F\n0.483167 0.841402 0.733355 F\n0.254480 0.381642 0.148233 F\n0.162411 0.884029 0.685003 F\n0.729835 0.443998 0.113382 F\n0.095294 0.243419 0.362590 F\n0.073224 0.743311 0.921057 F\n0.406111 0.734975 0.965812 F\n0.795983 0.951317 0.733633 F\n0.407522 0.328084 0.358506 F\n0.295983 0.048683 0.766367 F\n0.906111 0.265025 0.534188 F\n0.573224 0.256689 0.578943 F\n0.907522 0.671916 0.141494 F\n0.662411 0.115971 0.814997 F\n0.983167 0.158598 0.766645 F\n0.595294 0.756581 0.137410 F\n0.190392 0.976061 0.974006 F\n0.229835 0.556002 0.386618 F\n0.754480 0.618358 0.351767 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.6153704412062844,
"density_atomic": 0.07211856199336271,
"volume": 776.4991210605925,
"volume_molar": 8.350333941148516,
"formula_full": "Li8 V8 F40",
"formula_reduced": "LiVF5",
"formula_anonymous": "ABC5",
"energy": -336.145047,
"energy_per_atom": -6.002590124999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.065047,
"band_gap": 1.8108,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.380000Z",
"spacegroup": 14
},
{
"id": "mp-1193617",
"created_at": "2022-09-04T14:42:38.433381Z",
"structure_string": "Cu2 H16 Br4 O8\n1.0\n4.222773 0.000000 0.000000\n0.000000 7.516313 0.000000\n-2.949212 0.000000 11.818848\nCu H Br O\n2 16 4 8\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.993878 0.524340 0.707564 H\n0.006122 0.024340 0.792436 H\n0.006122 0.475660 0.292436 H\n0.993878 0.975660 0.207564 H\n0.366076 0.503967 0.701512 H\n0.633924 0.003967 0.798488 H\n0.633924 0.496033 0.298488 H\n0.366076 0.996033 0.201512 H\n0.742220 0.528281 0.857879 H\n0.257780 0.028281 0.642121 H\n0.257780 0.471719 0.142121 H\n0.742220 0.971719 0.357879 H\n0.774676 0.331334 0.815451 H\n0.225324 0.831334 0.684549 H\n0.225324 0.668666 0.184549 H\n0.774676 0.168666 0.315451 H\n0.386312 0.254549 0.523997 Br\n0.613688 0.754549 0.976003 Br\n0.613688 0.745451 0.476003 Br\n0.386312 0.245451 0.023997 Br\n0.154784 0.564439 0.663997 O\n0.845216 0.064439 0.836003 O\n0.845216 0.435561 0.336003 O\n0.154784 0.935561 0.163997 O\n0.737169 0.455479 0.789480 O\n0.262831 0.955479 0.710520 O\n0.262831 0.544521 0.210520 O\n0.737169 0.044521 0.289480 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Cu",
"H",
"Br",
"O"
],
"chemical_system": "Br-Cu-H-O",
"density": 2.6153756285944434,
"density_atomic": 0.07997302328895084,
"volume": 375.12649598861464,
"volume_molar": 7.530215205496709,
"formula_full": "Cu2 H16 Br4 O8",
"formula_reduced": "CuH8(BrO2)2",
"formula_anonymous": "AB2C4D8",
"energy": -142.53705262,
"energy_per_atom": -4.751235087333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.90505262,
"band_gap": 0.5915,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1218432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.448000Z",
"spacegroup": 14
},
{
"id": "mp-651073",
"created_at": "2022-09-04T14:42:52.528379Z",
"structure_string": "Cd4 As8 C16 S4 N16 O8 F48\n1.0\n8.446030 0.000000 0.000000\n0.000000 13.173589 0.000000\n0.000000 0.000000 15.027224\nCd As C S N O F\n4 8 16 4 16 8 48\ndirect\n0.750000 0.891126 0.809612 Cd\n0.750000 0.608874 0.309612 Cd\n0.250000 0.391126 0.690388 Cd\n0.250000 0.108874 0.190388 Cd\n0.750000 0.588524 0.863689 As\n0.250000 0.088524 0.636311 As\n0.750000 0.911476 0.363689 As\n0.750000 0.359982 0.415123 As\n0.250000 0.859982 0.084877 As\n0.250000 0.640018 0.584877 As\n0.750000 0.140018 0.915123 As\n0.250000 0.411476 0.136311 As\n0.668460 0.366498 0.695847 C\n0.750000 0.764941 0.110983 C\n0.168460 0.633502 0.304153 C\n0.331540 0.633502 0.304153 C\n0.668460 0.133502 0.195847 C\n0.331540 0.866498 0.804153 C\n0.750000 0.816749 0.031344 C\n0.250000 0.316749 0.468656 C\n0.750000 0.735059 0.610983 C\n0.250000 0.183251 0.968656 C\n0.168460 0.866498 0.804153 C\n0.831540 0.366498 0.695847 C\n0.831540 0.133502 0.195847 C\n0.750000 0.683251 0.531344 C\n0.250000 0.235059 0.889017 C\n0.250000 0.264941 0.389017 C\n0.750000 0.436024 0.106772 S\n0.250000 0.936024 0.393228 S\n0.250000 0.563976 0.893228 S\n0.750000 0.063976 0.606772 S\n0.969060 0.129921 0.196926 N\n0.250000 0.218409 0.323168 N\n0.750000 0.856636 0.962305 N\n0.750000 0.718409 0.176832 N\n0.030940 0.870079 0.803074 N\n0.530940 0.370079 0.696926 N\n0.469060 0.870079 0.803074 N\n0.469060 0.629921 0.303074 N\n0.250000 0.281591 0.823168 N\n0.250000 0.356636 0.537695 N\n0.250000 0.143364 0.037695 N\n0.969060 0.370079 0.696926 N\n0.530940 0.129921 0.196926 N\n0.750000 0.643364 0.462305 N\n0.750000 0.781591 0.676832 N\n0.030940 0.629921 0.303074 N\n0.250000 0.495956 0.816379 O\n0.750000 0.995956 0.683621 O\n0.250000 0.671165 0.875594 O\n0.750000 0.504044 0.183621 O\n0.750000 0.328835 0.124406 O\n0.250000 0.828835 0.375594 O\n0.250000 0.004044 0.316379 O\n0.750000 0.171165 0.624406 O\n0.104209 0.315880 0.152213 F\n0.750000 0.936601 0.247725 F\n0.750000 0.613889 0.979938 F\n0.894768 0.448629 0.373022 F\n0.604209 0.684120 0.847787 F\n0.394768 0.551371 0.626978 F\n0.898633 0.004021 0.379882 F\n0.902470 0.280197 0.453787 F\n0.402470 0.780197 0.046213 F\n0.250000 0.386111 0.020062 F\n0.750000 0.075110 0.018306 F\n0.605232 0.448629 0.373022 F\n0.750000 0.886111 0.479938 F\n0.395791 0.184120 0.652213 F\n0.895791 0.815880 0.347787 F\n0.604209 0.815880 0.347787 F\n0.097530 0.719803 0.546213 F\n0.902470 0.219803 0.953787 F\n0.601367 0.004021 0.379882 F\n0.398633 0.504021 0.120118 F\n0.398633 0.995979 0.620118 F\n0.101367 0.504021 0.120118 F\n0.605232 0.051371 0.873022 F\n0.597530 0.280197 0.453787 F\n0.101367 0.995979 0.620118 F\n0.750000 0.563399 0.747725 F\n0.402470 0.719803 0.546213 F\n0.250000 0.063399 0.752275 F\n0.097530 0.780197 0.046213 F\n0.250000 0.575110 0.481694 F\n0.104209 0.184120 0.652213 F\n0.250000 0.703445 0.687870 F\n0.250000 0.113889 0.520062 F\n0.750000 0.203445 0.812130 F\n0.895791 0.684120 0.847787 F\n0.394768 0.948629 0.126978 F\n0.250000 0.924890 0.981694 F\n0.105232 0.551371 0.626978 F\n0.750000 0.296555 0.312130 F\n0.105232 0.948629 0.126978 F\n0.894768 0.051371 0.873022 F\n0.750000 0.424890 0.518306 F\n0.601367 0.495979 0.879882 F\n0.395791 0.315880 0.152213 F\n0.250000 0.436601 0.252275 F\n0.250000 0.796555 0.187870 F\n0.898633 0.495979 0.879882 F\n0.597530 0.219803 0.953787 F\n",
"nsites": 104,
"nelements": 7,
"elements": [
"Cd",
"As",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "As-C-Cd-F-N-O-S",
"density": 2.615426995670442,
"density_atomic": 0.06220106913659925,
"volume": 1671.9969840326453,
"volume_molar": 9.681731911673138,
"formula_full": "Cd4 As8 C16 S4 N16 O8 F48",
"formula_reduced": "CdAs2C4SN4(OF6)2",
"formula_anonymous": "ABC2D2E4F4G12",
"energy": -621.83523399,
"energy_per_atom": -5.979184942211538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -588.38723399,
"band_gap": 3.5252,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.046000Z",
"spacegroup": 62
},
{
"id": "mp-765471",
"created_at": "2022-09-04T14:46:15.122167Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n8.229520 0.000000 0.000000\n0.000000 5.107521 0.000000\n0.000000 4.911204 9.476800\nLi Mn P O\n4 4 4 16\ndirect\n0.046423 0.057108 0.624510 Li\n0.546423 0.942892 0.875490 Li\n0.453577 0.057108 0.124510 Li\n0.953577 0.942892 0.375490 Li\n0.327222 0.332210 0.408796 Mn\n0.827222 0.667790 0.091204 Mn\n0.172778 0.332210 0.908796 Mn\n0.672778 0.667790 0.591204 Mn\n0.255846 0.683775 0.069627 P\n0.755846 0.316225 0.430373 P\n0.244154 0.683775 0.569627 P\n0.744154 0.316225 0.930373 P\n0.186660 0.406943 0.557079 O\n0.328528 0.970735 0.944902 O\n0.321176 0.680464 0.207223 O\n0.570337 0.293729 0.440628 O\n0.070337 0.706271 0.059372 O\n0.821176 0.319536 0.292777 O\n0.828528 0.029265 0.555098 O\n0.686660 0.593057 0.942921 O\n0.313340 0.406943 0.057079 O\n0.171472 0.970735 0.444902 O\n0.178824 0.680464 0.707223 O\n0.929663 0.293729 0.940628 O\n0.429663 0.706271 0.559372 O\n0.678824 0.319536 0.792777 O\n0.671472 0.029265 0.055098 O\n0.813340 0.593057 0.442921 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.6154616562812762,
"density_atomic": 0.07029293061615184,
"volume": 398.3330863369379,
"volume_molar": 8.567206840308117,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -216.94124825,
"energy_per_atom": -7.7479017232142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.27724825,
"band_gap": 3.2862,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0010223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.461000Z",
"spacegroup": 14
},
{
"id": "mp-540011",
"created_at": "2022-09-04T14:43:53.101109Z",
"structure_string": "Li4 Ni2 P10 O30\n1.0\n9.290019 0.000000 0.000000\n0.000000 5.146930 0.000000\n0.000000 4.440111 12.413296\nLi Ni P O\n4 2 10 30\ndirect\n0.342250 0.052679 0.052738 Li\n0.351311 0.948728 0.449657 Li\n0.657750 0.052679 0.552738 Li\n0.648689 0.948728 0.949657 Li\n0.002177 0.006514 0.497160 Ni\n0.997823 0.006514 0.997160 Ni\n0.814662 0.413271 0.085524 P\n0.509169 0.454852 0.142122 P\n0.999239 0.007246 0.247192 P\n0.512551 0.546467 0.358494 P\n0.818334 0.597654 0.410199 P\n0.185338 0.413271 0.585524 P\n0.490831 0.454852 0.642122 P\n0.000761 0.007246 0.747192 P\n0.487449 0.546467 0.858494 P\n0.181666 0.597654 0.910199 P\n0.862167 0.292873 0.001713 O\n0.820362 0.723220 0.054397 O\n0.487034 0.739894 0.062021 O\n0.651408 0.311791 0.115967 O\n0.077655 0.965985 0.153834 O\n0.388302 0.252718 0.157981 O\n0.891302 0.269371 0.199949 O\n0.562562 0.500643 0.249951 O\n0.892585 0.743410 0.295008 O\n0.390031 0.744283 0.344850 O\n0.078472 0.049512 0.339941 O\n0.654332 0.695951 0.381413 O\n0.494737 0.261183 0.439434 O\n0.825242 0.287960 0.441154 O\n0.866853 0.718395 0.493701 O\n0.137833 0.292873 0.501713 O\n0.179638 0.723220 0.554397 O\n0.512966 0.739894 0.562021 O\n0.348592 0.311791 0.615967 O\n0.922345 0.965985 0.653834 O\n0.611698 0.252718 0.657981 O\n0.108698 0.269371 0.699949 O\n0.437438 0.500643 0.749951 O\n0.107415 0.743410 0.795008 O\n0.609969 0.744283 0.844850 O\n0.921528 0.049512 0.839941 O\n0.345668 0.695951 0.881413 O\n0.505263 0.261183 0.939434 O\n0.174758 0.287960 0.941154 O\n0.133147 0.718395 0.993701 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.6154627595070115,
"density_atomic": 0.07750074124750768,
"volume": 593.5427101670373,
"volume_molar": 7.7704298862995245,
"formula_full": "Li4 Ni2 P10 O30",
"formula_reduced": "Li2Ni(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -333.91382341,
"energy_per_atom": -7.258996161086957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.22182341,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6312443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.133000Z",
"spacegroup": 7
},
{
"id": "mp-1200404",
"created_at": "2022-09-04T14:46:28.086879Z",
"structure_string": "Y2 B12 O24\n1.0\n7.368753 -4.272273 0.000000\n7.368753 4.272273 0.000000\n4.891764 0.000000 6.972911\nY B O\n2 12 24\ndirect\n0.180005 0.180005 0.180005 Y\n0.680005 0.680005 0.680005 Y\n0.573644 0.796278 0.063530 B\n0.796278 0.063530 0.573644 B\n0.063530 0.573644 0.796278 B\n0.073644 0.563530 0.296278 B\n0.563530 0.296278 0.073644 B\n0.296278 0.073644 0.563530 B\n0.768631 0.467126 0.051417 B\n0.467126 0.051417 0.768631 B\n0.051417 0.768631 0.467126 B\n0.268631 0.551417 0.967126 B\n0.551417 0.967126 0.268631 B\n0.967126 0.268631 0.551417 B\n0.508419 0.939864 0.135765 O\n0.939864 0.135765 0.508419 O\n0.135765 0.508419 0.939864 O\n0.008419 0.635765 0.439864 O\n0.635765 0.439864 0.008419 O\n0.439864 0.008419 0.635765 O\n0.867653 0.290687 0.172859 O\n0.290687 0.172859 0.867653 O\n0.172859 0.867653 0.290687 O\n0.367653 0.672859 0.790687 O\n0.672859 0.790687 0.367653 O\n0.790687 0.367653 0.672859 O\n0.398761 0.349959 0.037319 O\n0.349959 0.037319 0.398761 O\n0.037319 0.398761 0.349959 O\n0.898761 0.537319 0.849959 O\n0.537319 0.849959 0.898761 O\n0.849959 0.898761 0.537319 O\n0.671373 0.610169 0.144071 O\n0.610169 0.144071 0.671373 O\n0.144071 0.671373 0.610169 O\n0.171373 0.644071 0.110169 O\n0.644071 0.110169 0.171373 O\n0.110169 0.171373 0.644071 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Y",
"B",
"O"
],
"chemical_system": "B-O-Y",
"density": 2.615547249075266,
"density_atomic": 0.08655386846871156,
"volume": 439.03294759998687,
"volume_molar": 6.9576794966442765,
"formula_full": "Y2 B12 O24",
"formula_reduced": "Y(BO2)6",
"formula_anonymous": "AB6C12",
"energy": -312.34496924,
"energy_per_atom": -8.21960445368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.85696924,
"band_gap": 0.1572,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0028514,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.508000Z",
"spacegroup": 161
},
{
"id": "mp-1087555",
"created_at": "2022-09-04T14:44:04.887850Z",
"structure_string": "Ce12 Se24\n1.0\n-8.279899 8.279899 8.279899\n8.279899 -8.279899 8.279899\n8.279899 8.279899 -8.279899\nCe Se\n12 24\ndirect\n0.637967 0.362033 0.500000 Ce\n0.500000 0.637967 0.362033 Ce\n0.362033 0.500000 0.637967 Ce\n0.137967 0.637967 0.275934 Ce\n0.724066 0.362033 0.862033 Ce\n0.137967 0.500000 0.862033 Ce\n0.362033 0.862033 0.724066 Ce\n0.500000 0.862033 0.137967 Ce\n0.637967 0.275934 0.137967 Ce\n0.862033 0.137967 0.500000 Ce\n0.275934 0.137967 0.637967 Ce\n0.862033 0.724066 0.362033 Ce\n0.621140 0.242280 0.621140 Se\n0.621140 0.621140 0.242280 Se\n0.242280 0.621140 0.621140 Se\n0.378860 0.757720 0.378860 Se\n0.757720 0.378860 0.378860 Se\n0.378860 0.378860 0.757720 Se\n0.621140 0.378860 0.000000 Se\n0.000000 0.378860 0.621140 Se\n0.000000 0.621140 0.378860 Se\n0.378860 0.621140 0.000000 Se\n0.378860 0.000000 0.621140 Se\n0.621140 0.000000 0.378860 Se\n0.500000 0.416266 0.583734 Se\n0.583734 0.500000 0.416266 Se\n0.416266 0.583734 0.500000 Se\n0.167467 0.583734 0.083734 Se\n0.916266 0.500000 0.083734 Se\n0.916266 0.416266 0.832533 Se\n0.500000 0.083734 0.916266 Se\n0.416266 0.832533 0.916266 Se\n0.583734 0.083734 0.167467 Se\n0.832533 0.916266 0.416266 Se\n0.083734 0.167467 0.583734 Se\n0.083734 0.916266 0.500000 Se\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.615555625005826,
"density_atomic": 0.015855041818610655,
"volume": 2270.5711162327675,
"volume_molar": 37.98249685428902,
"formula_full": "Ce12 Se24",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -196.26561187,
"energy_per_atom": -5.451822551944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.93761187,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.379658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.640000Z",
"spacegroup": 211
},
{
"id": "mp-1182650",
"created_at": "2022-09-04T14:48:20.974054Z",
"structure_string": "K2 V10 Zn2 H32 O44\n1.0\n8.823600 0.000000 0.000000\n3.532534 10.356672 0.000000\n2.884544 4.162805 10.105893\nK V Zn H O\n2 10 2 32 44\ndirect\n0.683610 0.583349 0.225537 K\n0.316390 0.416651 0.774463 K\n0.324972 0.996681 0.478030 V\n0.675028 0.003319 0.521970 V\n0.384506 0.282334 0.446107 V\n0.615494 0.717666 0.553893 V\n0.648075 0.948493 0.274289 V\n0.351925 0.051507 0.725711 V\n0.697233 0.235928 0.242688 V\n0.302767 0.764072 0.757312 V\n0.362722 0.228088 0.196784 V\n0.637278 0.771912 0.803216 V\n0.228386 0.769538 0.208122 Zn\n0.771614 0.230462 0.791878 Zn\n0.644999 0.485898 0.812337 H\n0.355001 0.514102 0.187663 H\n0.014640 0.015234 0.748006 H\n0.985360 0.984766 0.251994 H\n0.598296 0.373482 0.955296 H\n0.401704 0.626518 0.044704 H\n0.601140 0.255666 0.610564 H\n0.398860 0.744334 0.389436 H\n0.565153 0.096847 0.999040 H\n0.434847 0.903153 0.000960 H\n0.952698 0.685627 0.307207 H\n0.047302 0.314373 0.692793 H\n0.586570 0.046340 0.879762 H\n0.413430 0.953660 0.120238 H\n0.860984 0.997387 0.712887 H\n0.139016 0.002613 0.287113 H\n0.879061 0.112714 0.029911 H\n0.120939 0.887286 0.970089 H\n0.958096 0.237713 0.927231 H\n0.041904 0.762287 0.072769 H\n0.036142 0.349859 0.375109 H\n0.963858 0.650141 0.624891 H\n0.907782 0.264138 0.417146 H\n0.092218 0.735862 0.582854 H\n0.980166 0.389926 0.986746 H\n0.019834 0.610074 0.013254 H\n0.049943 0.646919 0.422899 H\n0.950057 0.353081 0.577101 H\n0.683269 0.384699 0.552290 H\n0.316731 0.615301 0.447710 H\n0.920446 0.496010 0.853656 H\n0.079554 0.503990 0.146344 H\n0.543864 0.302439 0.128846 O\n0.456136 0.697561 0.871154 O\n0.515385 0.096183 0.380375 O\n0.484615 0.903817 0.619625 O\n0.476358 0.856166 0.410728 O\n0.523642 0.143834 0.589272 O\n0.234295 0.095604 0.333471 O\n0.765705 0.904396 0.666529 O\n0.740110 0.864318 0.447865 O\n0.259890 0.135682 0.552135 O\n0.564483 0.340360 0.342509 O\n0.435517 0.659640 0.657491 O\n0.293697 0.398688 0.512431 O\n0.706303 0.601312 0.487569 O\n0.277517 0.337541 0.301343 O\n0.722483 0.662459 0.698657 O\n0.493664 0.062297 0.162024 O\n0.506336 0.937703 0.837976 O\n0.743704 0.823038 0.219734 O\n0.256296 0.176962 0.780266 O\n0.782265 0.069511 0.203558 O\n0.217735 0.930489 0.796442 O\n0.747532 0.688779 0.923471 O\n0.252468 0.311221 0.076529 O\n0.795640 0.113268 0.412358 O\n0.204360 0.886732 0.587642 O\n0.833180 0.325216 0.156573 O\n0.166820 0.674784 0.843427 O\n0.628867 0.324526 0.632935 O\n0.371133 0.675474 0.367065 O\n0.061437 0.646089 0.333849 O\n0.938563 0.353911 0.666151 O\n0.594716 0.122341 0.901591 O\n0.405284 0.877659 0.098409 O\n0.616036 0.395183 0.858671 O\n0.383964 0.604817 0.141329 O\n0.902510 0.061811 0.729422 O\n0.097490 0.938189 0.270578 O\n0.922927 0.156394 0.935947 O\n0.077073 0.843606 0.064053 O\n0.922614 0.350963 0.413342 O\n0.077386 0.649037 0.586658 O\n0.998515 0.407492 0.892286 O\n0.001485 0.592508 0.107714 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"K",
"V",
"Zn",
"H",
"O"
],
"chemical_system": "H-K-O-V-Zn",
"density": 2.615586290568125,
"density_atomic": 0.09745447350632157,
"volume": 923.508144489252,
"volume_molar": 6.179440043467437,
"formula_full": "K2 V10 Zn2 H32 O44",
"formula_reduced": "KV5Zn(H8O11)2",
"formula_anonymous": "ABC5D16E22",
"energy": -577.7319650999999,
"energy_per_atom": -6.419244056666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.5039651,
"band_gap": 2.4984,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:44.517000Z",
"spacegroup": 2
},
{
"id": "mp-1401601",
"created_at": "2022-09-04T14:47:25.961889Z",
"structure_string": "Mg1 V2 O6\n1.0\n2.730611 -4.943875 0.000000\n2.730611 4.943875 0.000000\n0.000000 0.000000 5.224390\nMg V O\n1 2 6\ndirect\n0.431221 0.568779 0.000000 Mg\n0.939830 0.060170 0.500000 V\n0.060758 0.939242 0.000000 V\n0.772514 0.777941 0.241235 O\n0.222059 0.227486 0.758765 O\n0.222059 0.227486 0.241235 O\n0.772514 0.777941 0.758765 O\n0.777170 0.222830 0.500000 O\n0.229844 0.770156 0.000000 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 2.6155905421534764,
"density_atomic": 0.06380424988763694,
"volume": 141.05643457684295,
"volume_molar": 9.438463379171992,
"formula_full": "Mg1 V2 O6",
"formula_reduced": "MgV2O6",
"formula_anonymous": "AB2C6",
"energy": -72.01722432000001,
"energy_per_atom": -8.001913813333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.49522432,
"band_gap": 2.2893,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.154000Z",
"spacegroup": 38
},
{
"id": "mp-761755",
"created_at": "2022-09-04T14:45:57.263395Z",
"structure_string": "Li4 Cu4 P12 O36\n1.0\n7.121244 0.000000 0.000000\n0.000000 9.051298 0.000000\n0.000000 0.000000 12.110786\nLi Cu P O\n4 4 12 36\ndirect\n0.750000 0.470090 0.462275 Li\n0.750000 0.970090 0.037725 Li\n0.250000 0.529910 0.537725 Li\n0.250000 0.029910 0.962275 Li\n0.750000 0.512089 0.709856 Cu\n0.750000 0.012089 0.790144 Cu\n0.250000 0.987911 0.209856 Cu\n0.250000 0.487911 0.290144 Cu\n0.959754 0.756278 0.339165 P\n0.959754 0.256278 0.160835 P\n0.750000 0.310407 0.967813 P\n0.750000 0.810407 0.532187 P\n0.540246 0.256278 0.160835 P\n0.540246 0.756278 0.339165 P\n0.459754 0.243722 0.660835 P\n0.459754 0.743722 0.839165 P\n0.250000 0.189593 0.467813 P\n0.250000 0.689593 0.032187 P\n0.040246 0.243722 0.660835 P\n0.040246 0.743722 0.839165 P\n0.963549 0.647007 0.750148 O\n0.963549 0.147007 0.749852 O\n0.940925 0.885101 0.872903 O\n0.940925 0.385101 0.627097 O\n0.924760 0.351656 0.050486 O\n0.924760 0.851656 0.449514 O\n0.750000 0.706422 0.301003 O\n0.750000 0.411201 0.872222 O\n0.750000 0.911201 0.627778 O\n0.750000 0.144861 0.954959 O\n0.750000 0.206422 0.198997 O\n0.750000 0.644861 0.545041 O\n0.575240 0.351656 0.050486 O\n0.575240 0.851656 0.449514 O\n0.559075 0.885101 0.872903 O\n0.559075 0.385101 0.627097 O\n0.536451 0.647007 0.750148 O\n0.536451 0.147007 0.749852 O\n0.463549 0.852993 0.250148 O\n0.463549 0.352993 0.249852 O\n0.440925 0.114899 0.127097 O\n0.440925 0.614899 0.372903 O\n0.424760 0.148344 0.550486 O\n0.424760 0.648344 0.949514 O\n0.250000 0.855139 0.045041 O\n0.250000 0.588799 0.127778 O\n0.250000 0.355139 0.454959 O\n0.250000 0.088799 0.372222 O\n0.250000 0.293578 0.698997 O\n0.250000 0.793578 0.801003 O\n0.075240 0.148344 0.550486 O\n0.075240 0.648344 0.949514 O\n0.059075 0.614899 0.372903 O\n0.059075 0.114899 0.127097 O\n0.036451 0.352993 0.249852 O\n0.036451 0.852993 0.250148 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.615639992466415,
"density_atomic": 0.07173795077703399,
"volume": 780.6188968799999,
"volume_molar": 8.394637280227293,
"formula_full": "Li4 Cu4 P12 O36",
"formula_reduced": "LiCu(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -397.35796245,
"energy_per_atom": -7.095677900892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.62596245,
"band_gap": 0.1024999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.993095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.525000Z",
"spacegroup": 62
}
]
}