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=-nelements&page=12",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=10",
"results": [
{
"id": "mp-1195565",
"created_at": "2022-09-04T14:42:16.187126Z",
"structure_string": "V2 Cu1 H14 C2 N2 O4 F8\n1.0\n6.241693 0.102608 2.597284\n2.023560 6.688045 1.038848\n0.024116 0.069540 7.637555\nV Cu H C N O F\n2 1 14 2 2 4 8\ndirect\n0.545020 0.657394 0.303149 V\n0.454980 0.342606 0.696851 V\n0.000000 0.500000 0.500000 Cu\n0.032372 0.908152 0.293033 H\n0.967628 0.091848 0.706967 H\n0.865846 0.147159 0.343174 H\n0.134154 0.852841 0.656826 H\n0.759836 0.983357 0.303374 H\n0.240164 0.016643 0.696626 H\n0.840383 0.217528 0.039230 H\n0.159617 0.782472 0.960770 H\n0.126407 0.135542 0.022168 H\n0.873593 0.864458 0.977832 H\n0.752769 0.657686 0.827846 H\n0.247231 0.342314 0.172154 H\n0.690691 0.820095 0.671351 H\n0.309309 0.179905 0.328649 H\n0.976208 0.087564 0.058751 C\n0.023792 0.912436 0.941249 C\n0.905235 0.026296 0.262960 N\n0.094765 0.973704 0.737040 N\n0.642995 0.628051 0.071537 O\n0.357005 0.371949 0.928463 O\n0.815584 0.708420 0.693296 O\n0.184416 0.291580 0.306704 O\n0.220735 0.727045 0.363664 F\n0.779265 0.272955 0.636336 F\n0.163342 0.375019 0.667801 F\n0.836658 0.624981 0.332199 F\n0.564157 0.370134 0.385173 F\n0.435843 0.629866 0.614827 F\n0.498877 0.941519 0.326057 F\n0.501123 0.058481 0.673943 F\n",
"nsites": 33,
"nelements": 7,
"elements": [
"V",
"Cu",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-Cu-F-H-N-O-V",
"density": 2.346373691681125,
"density_atomic": 0.10418638414587557,
"volume": 316.74004497358663,
"volume_molar": 5.780161015635362,
"formula_full": "V2 Cu1 H14 C2 N2 O4 F8",
"formula_reduced": "V2CuH14C2N2(OF2)4",
"formula_anonymous": "AB2C2D2E4F8G14",
"energy": -188.65956577,
"energy_per_atom": -5.716956538484848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.09356577,
"band_gap": 0.821,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0036812,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.475000Z",
"spacegroup": 2
},
{
"id": "mp-542554",
"created_at": "2022-09-04T14:46:27.660603Z",
"structure_string": "Cu6 As8 H36 C16 I6 N4 O8\n1.0\n9.408170 6.291103 0.000000\n-9.408170 6.291103 0.000000\n0.000000 2.934925 10.868182\nCu As H C I N O\n6 8 36 16 6 4 8\ndirect\n0.873850 0.126150 0.750000 Cu\n0.126150 0.873850 0.250000 Cu\n0.146371 0.456563 0.745700 Cu\n0.543437 0.853629 0.754300 Cu\n0.853629 0.543437 0.254300 Cu\n0.456563 0.146371 0.245700 Cu\n0.881476 0.259809 0.562197 As\n0.740191 0.118524 0.937803 As\n0.118524 0.740191 0.437803 As\n0.259809 0.881476 0.062197 As\n0.170965 0.482378 0.529541 As\n0.517622 0.829035 0.970459 As\n0.829035 0.517622 0.470459 As\n0.482378 0.170965 0.029541 As\n0.868032 0.120721 0.403920 H\n0.879279 0.131968 0.096080 H\n0.131968 0.879279 0.596080 H\n0.120721 0.868032 0.903920 H\n0.713335 0.128778 0.453242 H\n0.871222 0.286665 0.046758 H\n0.286665 0.871222 0.546758 H\n0.128778 0.713335 0.953242 H\n0.843968 0.265581 0.345785 H\n0.734419 0.156032 0.154215 H\n0.156032 0.734419 0.654215 H\n0.265581 0.843968 0.845785 H\n0.402537 0.501044 0.465964 H\n0.498956 0.597463 0.034036 H\n0.597463 0.498956 0.534036 H\n0.501044 0.402537 0.965964 H\n0.284769 0.345499 0.453879 H\n0.654501 0.715231 0.046121 H\n0.715231 0.654501 0.546121 H\n0.345499 0.284769 0.953879 H\n0.323093 0.489215 0.337764 H\n0.510785 0.676907 0.162236 H\n0.676907 0.510785 0.662236 H\n0.489215 0.323093 0.837764 H\n0.843110 0.665203 0.829446 H\n0.334797 0.156890 0.670554 H\n0.156890 0.334797 0.170554 H\n0.665203 0.843110 0.329446 H\n0.730653 0.496697 0.883176 H\n0.503303 0.269347 0.616824 H\n0.269347 0.503303 0.116824 H\n0.496697 0.730653 0.383176 H\n0.816343 0.583459 0.986550 H\n0.416541 0.183657 0.513450 H\n0.183657 0.416541 0.013450 H\n0.583459 0.816343 0.486550 H\n0.819631 0.185079 0.424888 C\n0.814921 0.180369 0.075112 C\n0.180369 0.814921 0.575112 C\n0.185079 0.819631 0.924888 C\n0.311809 0.451349 0.435830 C\n0.548651 0.688191 0.064170 C\n0.688191 0.548651 0.564170 C\n0.451349 0.311809 0.935830 C\n0.927684 0.530590 0.856409 C\n0.469410 0.072316 0.643591 C\n0.072316 0.469410 0.143591 C\n0.530590 0.927684 0.356409 C\n0.824073 0.571644 0.890713 C\n0.428356 0.175927 0.609287 C\n0.175927 0.428356 0.109287 C\n0.571644 0.824073 0.390713 C\n0.394733 0.605267 0.750000 I\n0.605267 0.394733 0.250000 I\n0.106240 0.207851 0.802915 I\n0.792149 0.893760 0.697085 I\n0.893760 0.792149 0.197085 I\n0.207851 0.106240 0.302915 I\n0.012058 0.498361 0.828090 N\n0.501639 0.987942 0.671910 N\n0.987942 0.501639 0.171910 N\n0.498361 0.012058 0.328090 N\n0.793725 0.364420 0.578696 O\n0.635580 0.206275 0.921304 O\n0.206275 0.635580 0.421304 O\n0.364420 0.793725 0.078696 O\n0.040027 0.373939 0.465914 O\n0.626061 0.959973 0.034086 O\n0.959973 0.626061 0.534086 O\n0.373939 0.040027 0.965914 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
"Cu",
"As",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "As-C-Cu-H-I-N-O",
"density": 2.7809153143879164,
"density_atomic": 0.06529206975590833,
"volume": 1286.5268372411915,
"volume_molar": 9.223387744504839,
"formula_full": "Cu6 As8 H36 C16 I6 N4 O8",
"formula_reduced": "Cu3As4H18C8I3(NO2)2",
"formula_anonymous": "A2B3C3D4E4F8G18",
"energy": -446.29117965,
"energy_per_atom": -5.312990233928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.07717965000006,
"band_gap": 2.778,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.967000Z",
"spacegroup": 15
},
{
"id": "mp-696056",
"created_at": "2022-09-04T14:42:12.842639Z",
"structure_string": "K4 H8 Pt2 C12 S12 N12 O4\n1.0\n11.322091 0.000000 0.000000\n0.000000 7.414152 0.000000\n0.000000 1.959602 11.297948\nK H Pt C S N O\n4 8 2 12 12 12 4\ndirect\n0.346857 0.893654 0.499993 K\n0.846857 0.606346 0.500007 K\n0.653143 0.106346 0.500007 K\n0.153143 0.393654 0.499993 K\n0.408771 0.377965 0.450428 H\n0.908771 0.122035 0.549572 H\n0.591229 0.622035 0.549572 H\n0.091229 0.877965 0.450428 H\n0.423346 0.300881 0.584263 H\n0.923346 0.199119 0.415737 H\n0.576654 0.699119 0.415737 H\n0.076654 0.800881 0.584263 H\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.324563 0.563769 0.766224 C\n0.824563 0.936231 0.233776 C\n0.675437 0.436231 0.233776 C\n0.175437 0.063769 0.766224 C\n0.406508 0.654637 0.238572 C\n0.906508 0.845363 0.761428 C\n0.593492 0.345363 0.761428 C\n0.093492 0.154637 0.238572 C\n0.440537 0.169055 0.220524 C\n0.940537 0.330945 0.779476 C\n0.559463 0.830945 0.779476 C\n0.059463 0.669055 0.220524 C\n0.320962 0.624486 0.898696 S\n0.820962 0.875514 0.101304 S\n0.679038 0.375514 0.101304 S\n0.179038 0.124486 0.898696 S\n0.479240 0.743746 0.117003 S\n0.979240 0.756254 0.882997 S\n0.520760 0.256254 0.882997 S\n0.020760 0.243746 0.117003 S\n0.361177 0.292398 0.114087 S\n0.861177 0.207602 0.885913 S\n0.638823 0.707602 0.885913 S\n0.138823 0.792398 0.114087 S\n0.320462 0.530042 0.669595 N\n0.820462 0.969958 0.330405 N\n0.679538 0.469958 0.330405 N\n0.179538 0.030042 0.669595 N\n0.356827 0.601396 0.328485 N\n0.856827 0.898604 0.671515 N\n0.643173 0.398604 0.671515 N\n0.143173 0.101396 0.328485 N\n0.490000 0.075174 0.299001 N\n0.990000 0.424826 0.700999 N\n0.510000 0.924826 0.700999 N\n0.010000 0.575174 0.299001 N\n0.413439 0.262978 0.507425 O\n0.913439 0.237022 0.492575 O\n0.586561 0.737022 0.492575 O\n0.086561 0.762978 0.507425 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"K",
"H",
"Pt",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-Pt-S",
"density": 2.3035038105891847,
"density_atomic": 0.05693850523560103,
"volume": 948.3915985598491,
"volume_molar": 10.576569818757084,
"formula_full": "K4 H8 Pt2 C12 S12 N12 O4",
"formula_reduced": "K2H4PtC6S6(N3O)2",
"formula_anonymous": "AB2C2D4E6F6G6",
"energy": -348.15684253,
"energy_per_atom": -6.447348935740741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.04084253,
"band_gap": 1.5465,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.321000Z",
"spacegroup": 14
},
{
"id": "mp-1223435",
"created_at": "2022-09-04T14:41:20.424849Z",
"structure_string": "K1 Na1 Ca1 Mg5 Si8 O22 F2\n1.0\n5.319877 0.000000 0.000000\n2.553803 9.775716 0.000000\n1.276997 4.886344 9.084865\nK Na Ca Mg Si O F\n1 1 1 5 8 22 2\ndirect\n0.974946 0.513875 0.998471 K\n0.500000 0.723389 0.552879 Na\n0.500000 0.276404 0.446646 Ca\n0.499827 0.909354 0.181923 Mg\n0.499727 0.089131 0.822612 Mg\n0.000123 0.818416 0.363259 Mg\n0.000055 0.177557 0.645098 Mg\n0.999841 0.000138 0.000551 Mg\n0.804664 0.544863 0.343520 Si\n0.195356 0.112215 0.342925 Si\n0.196334 0.457533 0.656718 Si\n0.803710 0.886275 0.656224 Si\n0.299078 0.640864 0.169308 Si\n0.701022 0.190211 0.169055 Si\n0.700051 0.360786 0.829767 Si\n0.300044 0.809793 0.829580 Si\n0.728644 0.713722 0.335311 O\n0.271111 0.951097 0.335394 O\n0.275441 0.287950 0.659028 O\n0.724386 0.053059 0.659122 O\n0.590834 0.539257 0.237256 O\n0.409917 0.223321 0.237682 O\n0.407147 0.456319 0.765892 O\n0.593639 0.777567 0.766309 O\n0.218954 0.805184 0.169906 O\n0.781025 0.025045 0.169848 O\n0.781572 0.195214 0.829084 O\n0.218483 0.975814 0.829012 O\n0.096944 0.524665 0.261012 O\n0.902608 0.214403 0.261315 O\n0.908072 0.471355 0.741535 O\n0.091522 0.787194 0.741807 O\n0.796948 0.387404 0.493931 O\n0.202872 0.118490 0.493957 O\n0.200740 0.607973 0.502323 O\n0.799008 0.889477 0.502346 O\n0.305163 0.666095 0.000067 O\n0.696472 0.333918 0.000080 O\n0.713556 0.900310 0.999612 F\n0.287164 0.099360 0.999636 F\n",
"nsites": 40,
"nelements": 7,
"elements": [
"K",
"Na",
"Ca",
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-K-Mg-Na-O-Si",
"density": 2.946526253387682,
"density_atomic": 0.0846625501557576,
"volume": 472.46391617557174,
"volume_molar": 7.113110518075335,
"formula_full": "K1 Na1 Ca1 Mg5 Si8 O22 F2",
"formula_reduced": "KNaCaMg5Si8(O11F)2",
"formula_anonymous": "ABCD2E5F8G22",
"energy": -299.17656795,
"energy_per_atom": -7.47941419875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.13856795,
"band_gap": 4.6631,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.298000Z",
"spacegroup": 1
},
{
"id": "mp-698491",
"created_at": "2022-09-04T14:41:28.527228Z",
"structure_string": "Na2 Ca4 Al8 H16 C8 Cl2 O40\n1.0\n11.328335 0.000000 0.000000\n0.000000 11.328335 0.000000\n0.000000 0.000000 6.618889\nNa Ca Al H C Cl O\n2 4 8 16 8 2 40\ndirect\n0.500000 0.000000 0.067417 Na\n0.000000 0.500000 0.932583 Na\n0.250000 0.750000 0.000000 Ca\n0.250000 0.250000 0.000000 Ca\n0.750000 0.750000 0.000000 Ca\n0.750000 0.250000 0.000000 Ca\n0.654929 0.345071 0.500000 Al\n0.654929 0.654929 0.500000 Al\n0.345071 0.345071 0.500000 Al\n0.345071 0.654929 0.500000 Al\n0.845071 0.154929 0.500000 Al\n0.845071 0.845071 0.500000 Al\n0.154929 0.154929 0.500000 Al\n0.154929 0.845071 0.500000 Al\n0.500000 0.689553 0.261991 H\n0.500000 0.310447 0.261991 H\n0.189553 0.000000 0.261991 H\n0.810447 0.000000 0.261991 H\n0.000000 0.810447 0.738009 H\n0.000000 0.189553 0.738009 H\n0.310447 0.500000 0.738009 H\n0.689553 0.500000 0.738009 H\n0.628624 0.128624 0.421207 H\n0.628624 0.871376 0.421207 H\n0.371376 0.128624 0.421207 H\n0.371376 0.871376 0.421207 H\n0.871376 0.371376 0.578793 H\n0.871376 0.628624 0.578793 H\n0.128624 0.371376 0.578793 H\n0.128624 0.628624 0.578793 H\n0.500000 0.264381 0.843960 C\n0.500000 0.735619 0.843960 C\n0.764381 0.000000 0.843960 C\n0.235619 0.000000 0.843960 C\n0.000000 0.235619 0.156040 C\n0.000000 0.764381 0.156040 C\n0.735619 0.500000 0.156040 C\n0.264381 0.500000 0.156040 C\n0.500000 0.000000 0.522299 Cl\n0.000000 0.500000 0.477701 Cl\n0.500000 0.657769 0.400030 O\n0.500000 0.342231 0.400030 O\n0.157769 0.000000 0.400030 O\n0.842231 0.000000 0.400030 O\n0.000000 0.842231 0.599970 O\n0.000000 0.157769 0.599970 O\n0.342231 0.500000 0.599970 O\n0.657769 0.500000 0.599970 O\n0.688895 0.188895 0.391947 O\n0.688895 0.811105 0.391947 O\n0.311105 0.188895 0.391947 O\n0.311105 0.811105 0.391947 O\n0.811105 0.311105 0.608053 O\n0.811105 0.688895 0.608053 O\n0.188895 0.311105 0.608053 O\n0.188895 0.688895 0.608053 O\n0.710850 0.399815 0.240813 O\n0.710850 0.600185 0.240813 O\n0.289150 0.399815 0.240813 O\n0.289150 0.600185 0.240813 O\n0.899815 0.210850 0.240813 O\n0.899815 0.789150 0.240813 O\n0.100185 0.210850 0.240813 O\n0.100185 0.789150 0.240813 O\n0.789150 0.100185 0.759187 O\n0.789150 0.899815 0.759187 O\n0.210850 0.100185 0.759187 O\n0.210850 0.899815 0.759187 O\n0.600185 0.289150 0.759187 O\n0.600185 0.710850 0.759187 O\n0.399815 0.289150 0.759187 O\n0.399815 0.710850 0.759187 O\n0.500000 0.215981 0.019446 O\n0.500000 0.784019 0.019446 O\n0.715981 0.000000 0.019446 O\n0.284019 0.000000 0.019446 O\n0.000000 0.284019 0.980554 O\n0.000000 0.715981 0.980554 O\n0.784019 0.500000 0.980554 O\n0.215981 0.500000 0.980554 O\n",
"nsites": 80,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Al",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "Al-C-Ca-Cl-H-Na-O",
"density": 2.4343575591235536,
"density_atomic": 0.09418304387528956,
"volume": 849.4097950999574,
"volume_molar": 6.394081686268376,
"formula_full": "Na2 Ca4 Al8 H16 C8 Cl2 O40",
"formula_reduced": "NaCa2Al4H8C4ClO20",
"formula_anonymous": "ABC2D4E4F8G20",
"energy": -554.6119701599999,
"energy_per_atom": -6.932649626999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -525.90397016,
"band_gap": 5.1711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.575000Z",
"spacegroup": 129
},
{
"id": "mp-1225303",
"created_at": "2022-09-04T14:42:13.235582Z",
"structure_string": "K1 Fe8 P8 H16 N7 O32 F8\n1.0\n-0.043291 6.364449 0.007588\n-0.072242 0.013519 10.941484\n13.202947 -0.082035 -0.091547\nK Fe P H N O F\n1 8 8 16 7 32 8\ndirect\n0.738754 0.118944 0.615950 K\n0.028469 0.407986 0.620164 Fe\n0.983740 0.923630 0.381032 Fe\n0.527257 0.909768 0.874262 Fe\n0.474171 0.412764 0.126973 Fe\n0.270895 0.161920 0.744284 Fe\n0.732139 0.667694 0.254105 Fe\n0.777885 0.658992 0.752350 Fe\n0.229841 0.164061 0.249310 Fe\n0.524725 0.412131 0.688665 P\n0.484001 0.917405 0.311756 P\n0.022690 0.914073 0.808968 P\n0.978653 0.416971 0.189620 P\n0.323692 0.181938 0.999577 P\n0.679340 0.681139 0.998663 P\n0.822712 0.681713 0.498877 P\n0.176247 0.168255 0.495495 P\n0.892359 0.436632 0.878241 H\n0.109405 0.936836 0.125560 H\n0.353027 0.926629 0.626985 H\n0.608239 0.443541 0.369069 H\n0.965441 0.290667 0.897610 H\n0.036975 0.790367 0.106683 H\n0.457043 0.785583 0.608430 H\n0.530402 0.298629 0.391583 H\n0.708763 0.327984 0.883193 H\n0.293409 0.827564 0.122306 H\n0.194135 0.809307 0.607365 H\n0.789115 0.332207 0.375017 H\n0.838557 0.370798 0.991426 H\n0.164294 0.866485 0.013594 H\n0.336674 0.860659 0.509038 H\n0.664549 0.379187 0.482095 H\n0.852313 0.356223 0.912389 N\n0.150400 0.855006 0.091698 N\n0.338038 0.845053 0.588035 N\n0.648186 0.363262 0.404238 N\n0.177268 0.569293 0.446295 N\n0.321906 0.571911 0.947122 N\n0.677759 0.070981 0.053373 N\n0.327898 0.437524 0.622655 O\n0.677145 0.946007 0.380497 O\n0.828416 0.941759 0.874879 O\n0.172433 0.441788 0.122915 O\n0.210529 0.171793 0.897644 O\n0.795788 0.674043 0.098995 O\n0.710918 0.669630 0.599241 O\n0.309623 0.187007 0.400351 O\n0.067422 0.021135 0.735799 O\n0.926733 0.525420 0.260991 O\n0.579696 0.519742 0.760376 O\n0.426696 0.024656 0.241329 O\n0.456218 0.296993 0.010084 O\n0.545459 0.795996 0.987098 O\n0.956445 0.795765 0.491186 O\n0.035127 0.283124 0.514710 O\n0.488562 0.294735 0.752625 O\n0.526506 0.802888 0.243236 O\n0.983267 0.796195 0.744938 O\n0.018577 0.300860 0.253536 O\n0.317761 0.147562 0.591469 O\n0.688501 0.648808 0.407207 O\n0.808554 0.646674 0.906807 O\n0.194961 0.148265 0.090356 O\n0.512390 0.066512 0.987967 O\n0.492083 0.567067 0.009342 O\n0.008519 0.563332 0.507681 O\n0.025810 0.058115 0.481514 O\n0.713347 0.388106 0.615297 O\n0.295752 0.892071 0.383456 O\n0.217027 0.898001 0.881301 O\n0.785433 0.397454 0.115445 O\n0.497947 0.037508 0.765632 F\n0.504369 0.544350 0.229520 F\n0.000676 0.536844 0.727828 F\n0.007670 0.040969 0.265938 F\n0.036282 0.279303 0.726446 F\n0.959561 0.787197 0.276115 F\n0.545137 0.781876 0.769712 F\n0.461296 0.284295 0.226487 F\n",
"nsites": 80,
"nelements": 7,
"elements": [
"K",
"Fe",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Fe-H-K-N-O-P",
"density": 2.7306848549805425,
"density_atomic": 0.0870203646816313,
"volume": 919.325037221854,
"volume_molar": 6.920380972927806,
"formula_full": "K1 Fe8 P8 H16 N7 O32 F8",
"formula_reduced": "KFe8P8H16N7(O4F)8",
"formula_anonymous": "AB7C8D8E8F16G32",
"energy": -537.84826975,
"energy_per_atom": -6.723103371875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.12026975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0002267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.559000Z",
"spacegroup": 1
},
{
"id": "mp-734213",
"created_at": "2022-09-04T14:40:17.177420Z",
"structure_string": "K4 Na2 Ca4 Ti2 Si14 H2 O40\n1.0\n10.499550 0.000000 0.000000\n-0.584674 12.336415 0.000000\n-1.140038 -0.152530 7.049145\nK Na Ca Ti Si H O\n4 2 4 2 14 2 40\ndirect\n0.099807 0.222744 0.343107 K\n0.900193 0.777256 0.656893 K\n0.350704 0.728859 0.448526 K\n0.649296 0.271141 0.551474 K\n0.110038 0.611281 0.977854 Na\n0.889962 0.388719 0.022146 Na\n0.406794 0.088629 0.878937 Ca\n0.593206 0.911371 0.121063 Ca\n0.420135 0.590689 0.875469 Ca\n0.579865 0.409311 0.124531 Ca\n0.100307 0.102350 0.987855 Ti\n0.899693 0.897650 0.012145 Ti\n0.691547 0.126102 0.869756 Si\n0.308453 0.873898 0.130244 Si\n0.699860 0.574996 0.871394 Si\n0.300140 0.425004 0.128606 Si\n0.583837 0.802302 0.684343 Si\n0.416163 0.197698 0.315657 Si\n0.817194 0.003020 0.316719 Si\n0.182806 0.996980 0.683281 Si\n0.811585 0.430607 0.310578 Si\n0.188415 0.569393 0.689422 Si\n0.648818 0.732158 0.397227 Si\n0.351182 0.267842 0.602773 Si\n0.988051 0.719819 0.277588 Si\n0.011949 0.280181 0.722412 Si\n0.830955 0.296503 0.730116 H\n0.169045 0.703497 0.269884 H\n0.655232 0.002902 0.724860 O\n0.344768 0.997098 0.275140 O\n0.806239 0.051463 0.920337 O\n0.193761 0.948537 0.079663 O\n0.593394 0.126047 0.966208 O\n0.406606 0.873953 0.033792 O\n0.717785 0.341117 0.834221 O\n0.282215 0.658883 0.165779 O\n0.818030 0.666517 0.918937 O\n0.181970 0.333483 0.081063 O\n0.602964 0.620724 0.969607 O\n0.397036 0.379276 0.030393 O\n0.660819 0.631580 0.727605 O\n0.339181 0.368420 0.272395 O\n0.466219 0.811185 0.742355 O\n0.533781 0.188815 0.257645 O\n0.573723 0.760083 0.524820 O\n0.426277 0.239917 0.475180 O\n0.723104 0.929839 0.407105 O\n0.276896 0.070161 0.592895 O\n0.933359 0.911320 0.357490 O\n0.066641 0.088680 0.642510 O\n0.785175 0.940092 0.165193 O\n0.214825 0.059908 0.834807 O\n0.829065 0.231513 0.368717 O\n0.170935 0.768487 0.631283 O\n0.759297 0.407245 0.167903 O\n0.240703 0.592755 0.832097 O\n0.934162 0.531628 0.326628 O\n0.065838 0.468372 0.673372 O\n0.734402 0.560005 0.417617 O\n0.265598 0.439995 0.582383 O\n0.572281 0.693909 0.268103 O\n0.427719 0.306091 0.731897 O\n0.114893 0.729754 0.335871 O\n0.885107 0.270246 0.664129 O\n0.973628 0.711053 0.122627 O\n0.026372 0.288947 0.877373 O\n0.987415 0.118032 0.098745 O\n0.012585 0.881968 0.901255 O\n",
"nsites": 68,
"nelements": 7,
"elements": [
"K",
"Na",
"Ca",
"Ti",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-K-Na-O-Si-Ti",
"density": 2.7163736991880887,
"density_atomic": 0.07447539441713559,
"volume": 913.0532376791856,
"volume_molar": 8.086081056879104,
"formula_full": "K4 Na2 Ca4 Ti2 Si14 H2 O40",
"formula_reduced": "K2NaCa2TiSi7HO20",
"formula_anonymous": "ABCD2E2F7G20",
"energy": -284.97336217000003,
"energy_per_atom": -4.190784737794118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.49336217,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2830032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.634000Z",
"spacegroup": 2
},
{
"id": "mp-1218668",
"created_at": "2022-09-04T14:41:24.655153Z",
"structure_string": "Sr6 Ca1 Y2 Ti1 Cu6 Hg2 O20\n1.0\n3.770482 0.000000 0.000000\n0.000000 11.629246 0.000000\n0.000000 0.000000 12.131666\nSr Ca Y Ti Cu Hg O\n6 1 2 1 6 2 20\ndirect\n0.500000 0.000000 0.774672 Sr\n0.500000 0.337556 0.795305 Sr\n0.500000 0.662444 0.795305 Sr\n0.500000 0.000000 0.225328 Sr\n0.500000 0.337556 0.204695 Sr\n0.500000 0.662444 0.204695 Sr\n0.500000 0.000000 0.500000 Ca\n0.500000 0.332072 0.500000 Y\n0.500000 0.667928 0.500000 Y\n0.000000 0.500000 0.000000 Ti\n0.000000 0.833477 0.633526 Cu\n0.000000 0.166523 0.633526 Cu\n0.000000 0.500000 0.635660 Cu\n0.000000 0.833477 0.366474 Cu\n0.000000 0.166523 0.366474 Cu\n0.000000 0.500000 0.364340 Cu\n0.000000 0.830976 0.000000 Hg\n0.000000 0.169024 0.000000 Hg\n0.000000 0.000000 0.631204 O\n0.000000 0.333738 0.622940 O\n0.000000 0.666262 0.622940 O\n0.500000 0.827874 0.624154 O\n0.500000 0.172126 0.624154 O\n0.500000 0.500000 0.620923 O\n0.000000 0.000000 0.368796 O\n0.000000 0.333738 0.377060 O\n0.000000 0.666262 0.377060 O\n0.500000 0.827874 0.375846 O\n0.500000 0.172126 0.375846 O\n0.500000 0.500000 0.379077 O\n0.000000 0.835465 0.832803 O\n0.000000 0.164535 0.832803 O\n0.000000 0.500000 0.844771 O\n0.000000 0.835465 0.167197 O\n0.000000 0.164535 0.167197 O\n0.000000 0.500000 0.155229 O\n0.500000 0.386503 0.000000 O\n0.500000 0.613497 0.000000 O\n",
"nsites": 38,
"nelements": 7,
"elements": [
"Sr",
"Ca",
"Y",
"Ti",
"Cu",
"Hg",
"O"
],
"chemical_system": "Ca-Cu-Hg-O-Sr-Ti-Y",
"density": 5.912103300903352,
"density_atomic": 0.07143560417097551,
"volume": 531.9476252913041,
"volume_molar": 8.430167043294656,
"formula_full": "Sr6 Ca1 Y2 Ti1 Cu6 Hg2 O20",
"formula_reduced": "Sr6CaY2TiCu6(HgO10)2",
"formula_anonymous": "ABC2D2E6F6G20",
"energy": -245.39304463,
"energy_per_atom": -6.457711700789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.65304463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.250000Z",
"spacegroup": 47
},
{
"id": "mp-605461",
"created_at": "2022-09-04T14:41:51.169902Z",
"structure_string": "K12 U4 H24 C20 S4 N4 O52\n1.0\n12.266113 0.000000 0.000000\n0.000000 10.919513 0.000000\n0.000000 5.812256 13.095458\nK U H C S N O\n12 4 24 20 4 4 52\ndirect\n0.400505 0.135625 0.082684 K\n0.108400 0.127610 0.896376 K\n0.077018 0.480962 0.656054 K\n0.599495 0.864375 0.917316 K\n0.099495 0.135625 0.582684 K\n0.422982 0.480962 0.156054 K\n0.577018 0.519038 0.843946 K\n0.391600 0.127610 0.396376 K\n0.891600 0.872390 0.103624 K\n0.922982 0.519038 0.343946 K\n0.900505 0.864375 0.417316 K\n0.608400 0.872390 0.603624 K\n0.106154 0.770574 0.813743 U\n0.606154 0.229426 0.686257 U\n0.393846 0.770574 0.313743 U\n0.893846 0.229426 0.186257 U\n0.339475 0.323343 0.514745 H\n0.351396 0.559186 0.940102 H\n0.319251 0.420258 0.947867 H\n0.146835 0.434931 0.905384 H\n0.352036 0.771060 0.966295 H\n0.863812 0.189503 0.441178 H\n0.147964 0.771060 0.466295 H\n0.636188 0.189503 0.941178 H\n0.160525 0.323343 0.014745 H\n0.648604 0.440814 0.059898 H\n0.819251 0.579742 0.552133 H\n0.180749 0.420258 0.447867 H\n0.680749 0.579742 0.052133 H\n0.853165 0.565069 0.094616 H\n0.851396 0.440814 0.559898 H\n0.660525 0.676657 0.485255 H\n0.353165 0.434931 0.405384 H\n0.852036 0.228940 0.533705 H\n0.363812 0.810497 0.058822 H\n0.136188 0.810497 0.558822 H\n0.647964 0.228940 0.033705 H\n0.148604 0.559186 0.440102 H\n0.646835 0.565069 0.594616 H\n0.839475 0.676657 0.985255 H\n0.175470 0.873176 0.166863 C\n0.131744 0.596828 0.083220 C\n0.824530 0.126824 0.833137 C\n0.368256 0.596828 0.583220 C\n0.159878 0.210430 0.219197 C\n0.340122 0.210430 0.719197 C\n0.388644 0.143788 0.829638 C\n0.659878 0.789570 0.280803 C\n0.675470 0.126824 0.333137 C\n0.111356 0.143788 0.329638 C\n0.631744 0.403172 0.416780 C\n0.324530 0.873176 0.666863 C\n0.868256 0.403172 0.916780 C\n0.626434 0.208914 0.225327 C\n0.611356 0.856212 0.170362 C\n0.840122 0.789570 0.780803 C\n0.873566 0.208914 0.725327 C\n0.373566 0.791086 0.774673 C\n0.126434 0.791086 0.274673 C\n0.888644 0.856212 0.670362 C\n0.653894 0.465427 0.295738 S\n0.153894 0.534573 0.204262 S\n0.346106 0.534573 0.704262 S\n0.846106 0.465427 0.795738 S\n0.615790 0.356990 0.506375 N\n0.884210 0.356990 0.006375 N\n0.384210 0.643010 0.493625 N\n0.115790 0.643010 0.993625 N\n0.394103 0.611788 0.298057 O\n0.973665 0.227404 0.713857 O\n0.526335 0.227404 0.213857 O\n0.413805 0.247536 0.648069 O\n0.492452 0.121231 0.831111 O\n0.389882 0.927683 0.329433 O\n0.105897 0.611788 0.798057 O\n0.992452 0.878769 0.668889 O\n0.810829 0.646349 0.055507 O\n0.086195 0.247536 0.148069 O\n0.801459 0.250948 0.652555 O\n0.198541 0.749052 0.347445 O\n0.507548 0.878769 0.168889 O\n0.189171 0.353651 0.944493 O\n0.260250 0.221166 0.205655 O\n0.218845 0.875942 0.665756 O\n0.119047 0.468151 0.463105 O\n0.689171 0.646349 0.555507 O\n0.897264 0.243791 0.473526 O\n0.698541 0.250948 0.152555 O\n0.385533 0.929934 0.592725 O\n0.781155 0.124058 0.334244 O\n0.397264 0.756209 0.026474 O\n0.670286 0.883885 0.094070 O\n0.114467 0.929934 0.092725 O\n0.102736 0.756209 0.526474 O\n0.619047 0.531849 0.036895 O\n0.310829 0.353651 0.444493 O\n0.610118 0.072317 0.670567 O\n0.829714 0.883885 0.594070 O\n0.110118 0.927683 0.829433 O\n0.605897 0.388212 0.701943 O\n0.239750 0.221166 0.705655 O\n0.913805 0.752464 0.851931 O\n0.889882 0.072317 0.170567 O\n0.329714 0.116115 0.905930 O\n0.880953 0.531849 0.536895 O\n0.007548 0.121231 0.331111 O\n0.026335 0.772596 0.286143 O\n0.586195 0.752464 0.351931 O\n0.885533 0.070066 0.907275 O\n0.602736 0.243791 0.973526 O\n0.281155 0.875942 0.165756 O\n0.760250 0.778834 0.294345 O\n0.614467 0.070066 0.407275 O\n0.380953 0.468151 0.963105 O\n0.739750 0.778834 0.794345 O\n0.170286 0.116115 0.405930 O\n0.473665 0.772596 0.786143 O\n0.894103 0.388212 0.201943 O\n0.718845 0.124058 0.834244 O\n0.301459 0.749052 0.847445 O\n",
"nsites": 120,
"nelements": 7,
"elements": [
"K",
"U",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-S-U",
"density": 2.5579753233560094,
"density_atomic": 0.06841484117693371,
"volume": 1754.0053873640854,
"volume_molar": 8.802389447087373,
"formula_full": "K12 U4 H24 C20 S4 N4 O52",
"formula_reduced": "K3UH6C5SNO13",
"formula_anonymous": "ABCD3E5F6G13",
"energy": -838.3985846200001,
"energy_per_atom": -6.986654871833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -799.21858462,
"band_gap": 1.6805,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010647,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.843000Z",
"spacegroup": 14
},
{
"id": "mp-721059",
"created_at": "2022-09-04T14:42:03.280926Z",
"structure_string": "H32 Au4 C8 S8 N16 Cl4 O16\n1.0\n7.289496 0.000000 0.000000\n0.000000 8.457809 0.000000\n0.000000 0.000000 18.127932\nH Au C S N Cl O\n32 4 8 8 16 4 16\ndirect\n0.872582 0.519488 0.092509 H\n0.872582 0.480512 0.407491 H\n0.627418 0.480512 0.592509 H\n0.627418 0.519488 0.907491 H\n0.127418 0.480512 0.907491 H\n0.127418 0.519488 0.592509 H\n0.372582 0.519488 0.407491 H\n0.372582 0.480512 0.092509 H\n0.742399 0.457408 0.167928 H\n0.742399 0.542592 0.332072 H\n0.757601 0.542592 0.667928 H\n0.757601 0.457408 0.832072 H\n0.257601 0.542592 0.832072 H\n0.257601 0.457408 0.667928 H\n0.242399 0.457408 0.332072 H\n0.242399 0.542592 0.167928 H\n0.890765 0.789319 0.064455 H\n0.890765 0.210681 0.435545 H\n0.609235 0.210681 0.564455 H\n0.609235 0.789319 0.935545 H\n0.109235 0.210681 0.935545 H\n0.109235 0.789319 0.564455 H\n0.390765 0.789319 0.435545 H\n0.390765 0.210681 0.064455 H\n0.766513 0.927129 0.116152 H\n0.766513 0.072871 0.383848 H\n0.733487 0.072871 0.616152 H\n0.733487 0.927129 0.883848 H\n0.233487 0.072871 0.883848 H\n0.233487 0.927129 0.616152 H\n0.266513 0.927129 0.383848 H\n0.266513 0.072871 0.116152 H\n0.601706 0.000000 0.250000 Au\n0.898294 0.000000 0.750000 Au\n0.398294 0.000000 0.750000 Au\n0.101706 0.000000 0.250000 Au\n0.740211 0.697247 0.149877 C\n0.740211 0.302753 0.350123 C\n0.759789 0.302753 0.649877 C\n0.759789 0.697247 0.850123 C\n0.259789 0.302753 0.850123 C\n0.259789 0.697247 0.649877 C\n0.240211 0.697247 0.350123 C\n0.240211 0.302753 0.149877 C\n0.593618 0.731920 0.223424 S\n0.593618 0.268080 0.276576 S\n0.906382 0.268080 0.723424 S\n0.906382 0.731920 0.776576 S\n0.406382 0.268080 0.776576 S\n0.406382 0.731920 0.723424 S\n0.093618 0.731920 0.276576 S\n0.093618 0.268080 0.223424 S\n0.788177 0.547504 0.135523 N\n0.788177 0.452496 0.364477 N\n0.711823 0.452496 0.635523 N\n0.711823 0.547504 0.864477 N\n0.211823 0.452496 0.864477 N\n0.211823 0.547504 0.635523 N\n0.288177 0.547504 0.364477 N\n0.288177 0.452496 0.135523 N\n0.803338 0.812612 0.107094 N\n0.803338 0.187388 0.392906 N\n0.696662 0.187388 0.607094 N\n0.696662 0.812612 0.892906 N\n0.196662 0.187388 0.892906 N\n0.196662 0.812612 0.607094 N\n0.303338 0.812612 0.392906 N\n0.303338 0.187388 0.107094 N\n0.750000 0.762765 0.500000 Cl\n0.750000 0.237235 0.000000 Cl\n0.250000 0.237235 0.500000 Cl\n0.250000 0.762765 0.000000 Cl\n0.585800 0.662583 0.506745 O\n0.585800 0.337417 0.993255 O\n0.914200 0.337417 0.006745 O\n0.914200 0.662583 0.493255 O\n0.414200 0.337417 0.493255 O\n0.414200 0.662583 0.006745 O\n0.085800 0.662583 0.993255 O\n0.085800 0.337417 0.506745 O\n0.729282 0.860136 0.434403 O\n0.729282 0.139864 0.065597 O\n0.770718 0.139864 0.934403 O\n0.770718 0.860136 0.565597 O\n0.270718 0.139864 0.565597 O\n0.270718 0.860136 0.934403 O\n0.229282 0.860136 0.065597 O\n0.229282 0.139864 0.434403 O\n",
"nsites": 88,
"nelements": 7,
"elements": [
"H",
"Au",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Au-C-Cl-H-N-O-S",
"density": 2.666378056598836,
"density_atomic": 0.07873703079552158,
"volume": 1117.6443804254463,
"volume_molar": 7.6484224756193475,
"formula_full": "H32 Au4 C8 S8 N16 Cl4 O16",
"formula_reduced": "H8AuC2S2N4ClO4",
"formula_anonymous": "ABC2D2E4F4G8",
"energy": -490.90293331,
"energy_per_atom": -5.578442423977273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -467.65493331,
"band_gap": 3.3284,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006522,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.510000Z",
"spacegroup": 54
},
{
"id": "mp-1200564",
"created_at": "2022-09-04T14:46:56.095422Z",
"structure_string": "Zn2 Si6 Ge2 H70 C26 Br2 O2\n1.0\n10.114176 0.000000 0.000000\n-1.386504 10.934594 0.000000\n-3.729695 -1.026150 13.277225\nZn Si Ge H C Br O\n2 6 2 70 26 2 2\ndirect\n0.904200 0.868519 0.910908 Zn\n0.095800 0.131481 0.089092 Zn\n0.089628 0.725535 0.733489 Si\n0.910372 0.274465 0.266511 Si\n0.730387 0.552708 0.738862 Si\n0.269613 0.447292 0.261138 Si\n0.746519 0.872888 0.619091 Si\n0.253481 0.127112 0.380909 Si\n0.863295 0.752590 0.748873 Ge\n0.136705 0.247410 0.251127 Ge\n0.226405 0.907231 0.848113 H\n0.773595 0.092769 0.151887 H\n0.317508 0.852820 0.764906 H\n0.682492 0.147180 0.235094 H\n0.184149 0.944395 0.720077 H\n0.815851 0.055605 0.279923 H\n0.734416 0.469835 0.567063 H\n0.265584 0.530165 0.432937 H\n0.870089 0.422626 0.662580 H\n0.129911 0.577374 0.337420 H\n0.696659 0.351609 0.643567 H\n0.303341 0.648391 0.356433 H\n0.602353 0.917611 0.955739 H\n0.397647 0.082389 0.044261 H\n0.560696 0.761589 0.905655 H\n0.439304 0.238411 0.094345 H\n0.174084 0.635275 0.898929 H\n0.825916 0.364725 0.101071 H\n0.106070 0.516885 0.799833 H\n0.893930 0.483115 0.200167 H\n0.272134 0.602633 0.813956 H\n0.727866 0.397367 0.186044 H\n0.620395 0.625177 0.125280 H\n0.379605 0.374823 0.874720 H\n0.655482 0.754018 0.213093 H\n0.344518 0.245982 0.786907 H\n0.846995 0.687476 0.111082 H\n0.153005 0.312524 0.888918 H\n0.853206 0.838985 0.163482 H\n0.146794 0.161015 0.836518 H\n0.624163 0.704704 0.483650 H\n0.375837 0.295296 0.516350 H\n0.643262 0.850390 0.434013 H\n0.356738 0.149610 0.565987 H\n0.786838 0.767393 0.467254 H\n0.213162 0.232607 0.532746 H\n0.504541 0.596584 0.625749 H\n0.495459 0.403416 0.374251 H\n0.481698 0.466696 0.694773 H\n0.518302 0.533304 0.305227 H\n0.506450 0.617637 0.754212 H\n0.493550 0.382363 0.245788 H\n0.882848 0.471129 0.889734 H\n0.117152 0.528871 0.110266 H\n0.747663 0.537355 0.922386 H\n0.252337 0.462645 0.077614 H\n0.711753 0.390219 0.854371 H\n0.288247 0.609781 0.145629 H\n0.508006 0.835354 0.644701 H\n0.491994 0.164646 0.355299 H\n0.606195 0.971558 0.715902 H\n0.393805 0.028442 0.284098 H\n0.534074 0.971985 0.583836 H\n0.465926 0.028015 0.416164 H\n0.519262 0.872108 0.096071 H\n0.480738 0.127892 0.903929 H\n0.442168 0.729042 0.030724 H\n0.557832 0.270958 0.969276 H\n0.049237 0.738652 0.547182 H\n0.950763 0.261348 0.452818 H\n0.196464 0.666472 0.600563 H\n0.803536 0.333528 0.399437 H\n0.027270 0.582611 0.575867 H\n0.972730 0.417389 0.424133 H\n0.953774 0.004830 0.593724 H\n0.046226 0.995170 0.406276 H\n0.799107 0.072339 0.553028 H\n0.200893 0.927661 0.446972 H\n0.886554 0.078850 0.683687 H\n0.113446 0.921150 0.316313 H\n0.215449 0.872270 0.770405 C\n0.784551 0.127730 0.229595 C\n0.761659 0.439739 0.643763 C\n0.238341 0.560261 0.356237 C\n0.607845 0.822021 0.975199 C\n0.392155 0.177979 0.024801 C\n0.166653 0.608670 0.820071 C\n0.833347 0.391330 0.179929 C\n0.648668 0.725569 0.134618 C\n0.351332 0.274431 0.865382 C\n0.786488 0.764032 0.110933 C\n0.213512 0.235968 0.889067 C\n0.695637 0.790024 0.489133 C\n0.304363 0.209976 0.510867 C\n0.537787 0.560164 0.699881 C\n0.462213 0.439836 0.300119 C\n0.772598 0.482116 0.863559 C\n0.227402 0.517884 0.136441 C\n0.583156 0.916039 0.643954 C\n0.416844 0.083961 0.356046 C\n0.541438 0.789154 0.059774 C\n0.458562 0.210846 0.940226 C\n0.088989 0.673083 0.601650 C\n0.911011 0.326917 0.398350 C\n0.858424 0.020985 0.612523 C\n0.141576 0.979015 0.387477 C\n0.878732 0.097384 0.938568 Br\n0.121268 0.902616 0.061432 Br\n0.753057 0.805369 0.009547 O\n0.246943 0.194631 0.990453 O\n",
"nsites": 110,
"nelements": 7,
"elements": [
"Zn",
"Si",
"Ge",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Ge-H-O-Si-Zn",
"density": 1.1526304818312592,
"density_atomic": 0.07491213956235893,
"volume": 1468.3868414735769,
"volume_molar": 8.038938408623352,
"formula_full": "Zn2 Si6 Ge2 H70 C26 Br2 O2",
"formula_reduced": "ZnSi3GeH35C13BrO",
"formula_anonymous": "ABCDE3F13G35",
"energy": -560.74061595,
"energy_per_atom": -5.097641963181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.36661595,
"band_gap": 3.4324000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.912000Z",
"spacegroup": 2
},
{
"id": "mp-1201024",
"created_at": "2022-09-04T14:42:59.693383Z",
"structure_string": "Sb8 H4 C4 S4 Cl24 O20 F12\n1.0\n10.021826 0.000000 0.000000\n0.000000 9.624809 0.000000\n0.000000 5.558286 17.353246\nSb H C S Cl O F\n8 4 4 4 24 20 12\ndirect\n0.719126 0.223900 0.539887 Sb\n0.780874 0.223900 0.039887 Sb\n0.280874 0.776100 0.460113 Sb\n0.219126 0.776100 0.960113 Sb\n0.952853 0.142984 0.667926 Sb\n0.547147 0.142984 0.167926 Sb\n0.047147 0.857016 0.332074 Sb\n0.452853 0.857016 0.832074 Sb\n0.991660 0.269270 0.505984 H\n0.508340 0.269270 0.005984 H\n0.008340 0.730730 0.494016 H\n0.491660 0.730730 0.994016 H\n0.713677 0.531876 0.679547 C\n0.786323 0.531876 0.179547 C\n0.286323 0.468124 0.320453 C\n0.213677 0.468124 0.820453 C\n0.836764 0.503209 0.606911 S\n0.663236 0.503209 0.106911 S\n0.163236 0.496791 0.393089 S\n0.336764 0.496791 0.893089 S\n0.936480 0.116514 0.798890 Cl\n0.563520 0.116514 0.298890 Cl\n0.063520 0.883486 0.201110 Cl\n0.436480 0.883486 0.701110 Cl\n0.736737 0.357654 0.409547 Cl\n0.763263 0.357654 0.909547 Cl\n0.263263 0.642346 0.590453 Cl\n0.236737 0.642346 0.090453 Cl\n0.177981 0.208040 0.651263 Cl\n0.322019 0.208040 0.151263 Cl\n0.822019 0.791960 0.348737 Cl\n0.677981 0.791960 0.848737 Cl\n0.695678 0.997150 0.519920 Cl\n0.804322 0.997150 0.019920 Cl\n0.304322 0.002850 0.480080 Cl\n0.195678 0.002850 0.980080 Cl\n0.494528 0.272052 0.556167 Cl\n0.005472 0.272052 0.056167 Cl\n0.505472 0.727948 0.443833 Cl\n0.994528 0.727948 0.943833 Cl\n0.983120 0.899060 0.675725 Cl\n0.516880 0.899060 0.175725 Cl\n0.016880 0.100940 0.324275 Cl\n0.483120 0.100940 0.824275 Cl\n0.757365 0.151796 0.651736 O\n0.742635 0.151796 0.151736 O\n0.242635 0.848204 0.348264 O\n0.257365 0.848204 0.848264 O\n0.929185 0.210680 0.546137 O\n0.570815 0.210680 0.046137 O\n0.070815 0.789320 0.453863 O\n0.429185 0.789320 0.953863 O\n0.754254 0.450307 0.552996 O\n0.745746 0.450307 0.052996 O\n0.245746 0.549693 0.447004 O\n0.254254 0.549693 0.947004 O\n0.931229 0.391012 0.652571 O\n0.568771 0.391012 0.152571 O\n0.068771 0.608988 0.347429 O\n0.431229 0.608988 0.847429 O\n0.896215 0.644203 0.571685 O\n0.603785 0.644203 0.071685 O\n0.103785 0.355797 0.428315 O\n0.396215 0.355797 0.928315 O\n0.653352 0.404819 0.716361 F\n0.846648 0.404819 0.216361 F\n0.346648 0.595181 0.283639 F\n0.153352 0.595181 0.783639 F\n0.621884 0.630238 0.642785 F\n0.878116 0.630238 0.142785 F\n0.378116 0.369762 0.357215 F\n0.121884 0.369762 0.857215 F\n0.779804 0.581475 0.730872 F\n0.720196 0.581475 0.230872 F\n0.220196 0.418525 0.269128 F\n0.279804 0.418525 0.769128 F\n",
"nsites": 76,
"nelements": 7,
"elements": [
"Sb",
"H",
"C",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.532932723638989,
"density_atomic": 0.0454039765597583,
"volume": 1673.8621979502796,
"volume_molar": 13.263465485394166,
"formula_full": "Sb8 H4 C4 S4 Cl24 O20 F12",
"formula_reduced": "Sb2HCSCl6O5F3",
"formula_anonymous": "ABCD2E3F5G6",
"energy": -381.83935597,
"energy_per_atom": -5.024202052236842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.81935597,
"band_gap": 2.5456000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.499000Z",
"spacegroup": 14
}
]
}