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=volume&page=11538",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=11536",
"results": [
{
"id": "mp-1211946",
"created_at": "2022-09-04T14:44:26.094357Z",
"structure_string": "Mg15 Pb3 S18 O72\n1.0\n7.277267 -12.604596 0.000000\n7.277267 12.604596 0.000000\n0.000000 0.000000 7.364277\nMg Pb S O\n15 3 18 72\ndirect\n0.653435 0.997472 0.958027 Mg\n0.346565 0.002528 0.041973 Mg\n0.344037 0.346565 0.958027 Mg\n0.655963 0.653435 0.041973 Mg\n0.002528 0.655963 0.958027 Mg\n0.997472 0.344037 0.041973 Mg\n0.997538 0.677473 0.551114 Mg\n0.002462 0.322527 0.448886 Mg\n0.679935 0.002462 0.551114 Mg\n0.320065 0.997538 0.448886 Mg\n0.322527 0.320065 0.551114 Mg\n0.677473 0.679935 0.448886 Mg\n0.333333 0.666667 0.498123 Mg\n0.666667 0.333333 0.501877 Mg\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.999748 Pb\n0.666667 0.333333 0.000252 Pb\n0.000000 0.000000 0.500000 Pb\n0.771433 0.868024 0.759039 S\n0.228567 0.131976 0.240961 S\n0.096591 0.228567 0.759039 S\n0.903409 0.771433 0.240961 S\n0.131976 0.903409 0.759039 S\n0.868024 0.096591 0.240961 S\n0.765355 0.561389 0.741271 S\n0.234645 0.438611 0.258729 S\n0.796034 0.234645 0.741271 S\n0.203966 0.765355 0.258729 S\n0.438611 0.203966 0.741271 S\n0.561389 0.796034 0.258729 S\n0.430475 0.894526 0.738207 S\n0.569525 0.105474 0.261793 S\n0.464051 0.569525 0.738207 S\n0.535949 0.430475 0.261793 S\n0.105474 0.535949 0.738207 S\n0.894526 0.464051 0.261793 S\n0.747769 0.452634 0.705912 O\n0.252231 0.547366 0.294088 O\n0.704865 0.252231 0.705912 O\n0.295135 0.747769 0.294088 O\n0.547366 0.295135 0.705912 O\n0.452634 0.704865 0.294088 O\n0.386033 0.895347 0.920320 O\n0.613967 0.104653 0.079680 O\n0.509315 0.613967 0.920320 O\n0.490685 0.386033 0.079680 O\n0.104653 0.490685 0.920320 O\n0.895347 0.509315 0.079680 O\n0.774160 0.829262 0.572584 O\n0.225840 0.170738 0.427416 O\n0.055102 0.225840 0.572584 O\n0.944898 0.774160 0.427416 O\n0.170738 0.944898 0.572584 O\n0.829262 0.055102 0.427416 O\n0.543429 0.619913 0.595498 O\n0.456571 0.380087 0.404502 O\n0.076484 0.456571 0.595498 O\n0.923516 0.543429 0.404502 O\n0.380087 0.923516 0.595498 O\n0.619913 0.076484 0.404502 O\n0.879264 0.957075 0.803689 O\n0.120736 0.042925 0.196311 O\n0.077810 0.120736 0.803689 O\n0.922190 0.879264 0.196311 O\n0.042925 0.922190 0.803689 O\n0.957075 0.077810 0.196311 O\n0.547884 0.969431 0.744079 O\n0.452116 0.030569 0.255921 O\n0.421547 0.452116 0.744079 O\n0.578453 0.547884 0.255921 O\n0.030569 0.578453 0.744079 O\n0.969431 0.421547 0.255921 O\n0.696726 0.910822 0.760230 O\n0.303274 0.089178 0.239770 O\n0.214096 0.303274 0.760230 O\n0.785904 0.696726 0.239770 O\n0.089178 0.785904 0.760230 O\n0.910822 0.214096 0.239770 O\n0.711494 0.559291 0.914437 O\n0.288506 0.440709 0.085563 O\n0.847798 0.288506 0.914437 O\n0.152202 0.711494 0.085563 O\n0.440709 0.152202 0.914437 O\n0.559291 0.847798 0.085563 O\n0.724987 0.594142 0.587832 O\n0.275013 0.405858 0.412168 O\n0.869155 0.275013 0.587832 O\n0.130845 0.724987 0.412168 O\n0.405858 0.130845 0.587832 O\n0.594142 0.869155 0.412168 O\n0.412887 0.785909 0.701600 O\n0.587113 0.214091 0.298400 O\n0.373022 0.587113 0.701600 O\n0.626978 0.412887 0.298400 O\n0.214091 0.626978 0.701600 O\n0.785909 0.373022 0.298400 O\n0.882618 0.635430 0.759505 O\n0.117382 0.364570 0.240495 O\n0.752811 0.117382 0.759505 O\n0.247189 0.882618 0.240495 O\n0.364570 0.247189 0.759505 O\n0.635430 0.752811 0.240495 O\n0.739204 0.782389 0.891579 O\n0.260796 0.217611 0.108421 O\n0.043185 0.260796 0.891579 O\n0.956815 0.739204 0.108421 O\n0.217611 0.956815 0.891579 O\n0.782389 0.043185 0.108421 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Mg",
"Pb",
"S",
"O"
],
"chemical_system": "Mg-O-Pb-S",
"density": 3.337412236966548,
"density_atomic": 0.07994041610355418,
"volume": 1351.006227689604,
"volume_molar": 7.533286732206856,
"formula_full": "Mg15 Pb3 S18 O72",
"formula_reduced": "Mg5Pb(SO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -716.5944463500001,
"energy_per_atom": -6.635133762500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -667.13044635,
"band_gap": 5.0961,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.853000Z",
"spacegroup": 147
},
{
"id": "mp-680168",
"created_at": "2022-09-04T14:45:04.770336Z",
"structure_string": "K8 Re12 C8 Se20 N8\n1.0\n13.259567 0.000000 0.000000\n0.000000 9.806593 0.000000\n0.000000 6.766835 10.391198\nK Re C Se N\n8 12 8 20 8\ndirect\n0.440159 0.730182 0.326701 K\n0.940159 0.269818 0.173299 K\n0.559841 0.269818 0.673299 K\n0.171722 0.094232 0.998360 K\n0.828278 0.905768 0.001640 K\n0.059841 0.730182 0.826701 K\n0.328278 0.094232 0.498360 K\n0.671722 0.905768 0.501640 K\n0.029722 0.688068 0.499130 Re\n0.638154 0.553093 0.980510 Re\n0.861846 0.553093 0.480510 Re\n0.361846 0.446907 0.019490 Re\n0.470278 0.688068 0.999130 Re\n0.484132 0.619004 0.819892 Re\n0.515868 0.380996 0.180108 Re\n0.970278 0.311932 0.500870 Re\n0.529722 0.311932 0.000870 Re\n0.015868 0.619004 0.319892 Re\n0.984132 0.380996 0.680108 Re\n0.138154 0.446907 0.519490 Re\n0.041468 0.747628 0.121451 C\n0.792121 0.607130 0.960531 C\n0.958532 0.252372 0.878549 C\n0.458532 0.747628 0.621451 C\n0.207879 0.392870 0.039469 C\n0.292121 0.392870 0.539469 C\n0.541468 0.252372 0.378549 C\n0.707879 0.607130 0.460531 C\n0.146492 0.513034 0.691248 Se\n0.675724 0.255723 0.153792 Se\n0.353508 0.513034 0.191248 Se\n0.408951 0.154867 0.192072 Se\n0.617111 0.619162 0.152334 Se\n0.908951 0.845133 0.307928 Se\n0.117111 0.380838 0.347666 Se\n0.324276 0.744277 0.846208 Se\n0.591049 0.845133 0.807928 Se\n0.579455 0.050554 0.010907 Se\n0.882889 0.619162 0.652334 Se\n0.079455 0.949446 0.489093 Se\n0.091049 0.154867 0.692072 Se\n0.646492 0.486966 0.808752 Se\n0.175724 0.744277 0.346208 Se\n0.920545 0.050554 0.510907 Se\n0.853508 0.486966 0.308752 Se\n0.824276 0.255723 0.653792 Se\n0.420545 0.949446 0.989093 Se\n0.382889 0.380838 0.847666 Se\n0.878940 0.638736 0.948386 N\n0.558931 0.176750 0.489755 N\n0.941069 0.176750 0.989755 N\n0.378940 0.361264 0.551614 N\n0.058931 0.823250 0.010245 N\n0.121060 0.361264 0.051614 N\n0.441069 0.823250 0.510245 N\n0.621060 0.638736 0.448386 N\n",
"nsites": 56,
"nelements": 5,
"elements": [
"K",
"Re",
"C",
"Se",
"N"
],
"chemical_system": "C-K-N-Re-Se",
"density": 5.327040177861927,
"density_atomic": 0.041445264288516005,
"volume": 1351.1797056031064,
"volume_molar": 14.530347105709406,
"formula_full": "K8 Re12 C8 Se20 N8",
"formula_reduced": "K2Re3C2Se5N2",
"formula_anonymous": "A2B2C2D3E5",
"energy": -407.1859334,
"energy_per_atom": -7.271177382142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.8579334,
"band_gap": 1.1218,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.344000Z",
"spacegroup": 14
},
{
"id": "mp-10447",
"created_at": "2022-09-04T14:40:13.314202Z",
"structure_string": "Rb8 Te4 Mo8 P8 O56\n1.0\n9.244815 0.000000 0.000000\n0.000000 11.524274 0.000000\n0.000000 0.000000 12.683044\nRb Te Mo P O\n8 4 8 8 56\ndirect\n0.031347 0.217484 0.683175 Rb\n0.468653 0.782516 0.183175 Rb\n0.468653 0.717484 0.816825 Rb\n0.968653 0.717484 0.683175 Rb\n0.968653 0.782516 0.316825 Rb\n0.531347 0.217484 0.816825 Rb\n0.531347 0.282516 0.183175 Rb\n0.031347 0.282516 0.316825 Rb\n0.127973 0.250000 0.000000 Te\n0.372027 0.750000 0.500000 Te\n0.872027 0.750000 0.000000 Te\n0.627973 0.250000 0.500000 Te\n0.252081 0.981561 0.879026 Mo\n0.752081 0.518439 0.379026 Mo\n0.752081 0.981561 0.620974 Mo\n0.747919 0.018439 0.120974 Mo\n0.252081 0.518439 0.120974 Mo\n0.247919 0.018439 0.379026 Mo\n0.747919 0.481561 0.879026 Mo\n0.247919 0.481561 0.620974 Mo\n0.634952 0.997639 0.367691 P\n0.634952 0.502361 0.632309 P\n0.865048 0.497639 0.132309 P\n0.865048 0.002361 0.867691 P\n0.365048 0.002361 0.632309 P\n0.365048 0.497639 0.367691 P\n0.134952 0.502361 0.867691 P\n0.134952 0.997639 0.132309 P\n0.642537 0.132366 0.368217 O\n0.642537 0.367634 0.631783 O\n0.857463 0.632366 0.131783 O\n0.857463 0.867634 0.868217 O\n0.357463 0.867634 0.631783 O\n0.357463 0.632366 0.368217 O\n0.142537 0.367634 0.868217 O\n0.142537 0.132366 0.131783 O\n0.520852 0.451533 0.362362 O\n0.520852 0.048467 0.637638 O\n0.979148 0.951533 0.137638 O\n0.979148 0.548467 0.862362 O\n0.479148 0.548467 0.637638 O\n0.479148 0.951533 0.362362 O\n0.020852 0.048467 0.862362 O\n0.020852 0.451533 0.137638 O\n0.709060 0.553319 0.532584 O\n0.709060 0.946681 0.467416 O\n0.790940 0.053319 0.967416 O\n0.790940 0.446681 0.032584 O\n0.312247 0.346600 0.661749 O\n0.290940 0.446681 0.467416 O\n0.209060 0.946681 0.032584 O\n0.209060 0.553319 0.967416 O\n0.687753 0.653400 0.338251 O\n0.687753 0.846600 0.661749 O\n0.812247 0.153400 0.161749 O\n0.812247 0.346600 0.838251 O\n0.263831 0.342901 0.072543 O\n0.263831 0.157099 0.927457 O\n0.236169 0.842901 0.427457 O\n0.236169 0.657099 0.572543 O\n0.736169 0.657099 0.927457 O\n0.736169 0.842901 0.072543 O\n0.763831 0.157099 0.572543 O\n0.763831 0.342901 0.427457 O\n0.275867 0.451910 0.271272 O\n0.275867 0.048090 0.728728 O\n0.224133 0.951910 0.228728 O\n0.224133 0.548090 0.771272 O\n0.724133 0.548090 0.728728 O\n0.724133 0.951910 0.271272 O\n0.775867 0.048090 0.771272 O\n0.775867 0.451910 0.228728 O\n0.436870 0.542803 0.110606 O\n0.436870 0.957197 0.889394 O\n0.063130 0.042803 0.389394 O\n0.063130 0.457197 0.610606 O\n0.563130 0.457197 0.889394 O\n0.563130 0.042803 0.110606 O\n0.936870 0.957197 0.610606 O\n0.936870 0.542803 0.389394 O\n0.187753 0.653400 0.161749 O\n0.187753 0.846600 0.838251 O\n0.312247 0.153400 0.338251 O\n0.290940 0.053319 0.532584 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Rb",
"Te",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Rb-Te",
"density": 3.8162251501701348,
"density_atomic": 0.06216472068720138,
"volume": 1351.248731940239,
"volume_molar": 9.687392935137652,
"formula_full": "Rb8 Te4 Mo8 P8 O56",
"formula_reduced": "Rb2TeMo2(PO7)2",
"formula_anonymous": "AB2C2D2E14",
"energy": -617.75194616,
"energy_per_atom": -7.354189835238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.66394616,
"band_gap": 2.7858,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072244,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.898000Z",
"spacegroup": 60
},
{
"id": "mp-1097562",
"created_at": "2022-09-04T14:48:28.274140Z",
"structure_string": "Ca1 Hg2 Pb1\n1.0\n-6.030871 6.304210 8.885748\n6.030871 -6.304210 8.885748\n6.030871 6.304210 -8.885748\nCa Hg Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.256100 0.256100 Hg\n0.000000 0.743900 0.743900 Hg\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Hg",
"Pb"
],
"chemical_system": "Ca-Hg-Pb",
"density": 0.7968310623763107,
"density_atomic": 0.002960024440274489,
"volume": 1351.3401935387642,
"volume_molar": 203.449021503402,
"formula_full": "Ca1 Hg2 Pb1",
"formula_reduced": "CaHg2Pb",
"formula_anonymous": "ABC2",
"energy": -2.92022167,
"energy_per_atom": -0.7300554175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.92022167,
"band_gap": 0.2955000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.845000Z",
"spacegroup": 71
},
{
"id": "mp-557740",
"created_at": "2022-09-04T14:40:23.684857Z",
"structure_string": "Mn39 Si6 Sb3 O72\n1.0\n5.912457 -10.240675 0.000000\n5.912457 10.240675 0.000000\n0.000000 0.000000 11.159582\nMn Si Sb O\n39 6 3 72\ndirect\n0.000000 0.522456 0.257204 Mn\n0.000000 0.161937 0.729596 Mn\n0.336086 0.828935 0.722047 Mn\n0.661776 0.661776 0.490282 Mn\n0.831592 0.504321 0.489105 Mn\n0.338224 0.000000 0.490282 Mn\n0.834011 0.000000 0.501047 Mn\n0.830849 0.501121 0.990513 Mn\n0.000000 0.832813 0.991065 Mn\n0.670272 0.169151 0.990513 Mn\n0.828935 0.336086 0.722047 Mn\n0.158451 0.330210 0.258850 Mn\n0.498879 0.329728 0.990513 Mn\n0.167187 0.167187 0.991065 Mn\n0.169151 0.670272 0.990513 Mn\n0.329728 0.498879 0.990513 Mn\n0.832813 0.000000 0.991065 Mn\n0.168408 0.672729 0.489105 Mn\n0.504321 0.831592 0.489105 Mn\n0.327271 0.495679 0.489105 Mn\n0.000000 0.834011 0.501047 Mn\n0.838063 0.838063 0.729596 Mn\n0.492848 0.663914 0.722047 Mn\n0.000000 0.338224 0.490282 Mn\n0.165989 0.165989 0.501047 Mn\n0.672729 0.168408 0.489105 Mn\n0.171760 0.841549 0.258850 Mn\n0.522456 0.000000 0.257204 Mn\n0.161937 0.000000 0.729596 Mn\n0.841549 0.171760 0.258850 Mn\n0.171065 0.507152 0.722047 Mn\n0.669790 0.828240 0.258850 Mn\n0.828240 0.669790 0.258850 Mn\n0.495679 0.327271 0.489105 Mn\n0.501121 0.830849 0.990513 Mn\n0.330210 0.158451 0.258850 Mn\n0.663914 0.492848 0.722047 Mn\n0.477544 0.477544 0.257204 Mn\n0.507152 0.171065 0.722047 Mn\n0.333333 0.666667 0.233347 Si\n0.000000 0.000000 0.225975 Si\n0.667447 0.000000 0.748550 Si\n0.332553 0.332553 0.748550 Si\n0.666667 0.333333 0.233347 Si\n0.000000 0.667447 0.748550 Si\n0.659539 0.659539 0.991638 Sb\n0.000000 0.340461 0.991638 Sb\n0.340461 0.000000 0.991638 Sb\n0.661158 0.513128 0.897745 O\n0.473126 0.662650 0.543843 O\n0.459773 0.330639 0.695425 O\n0.533411 0.325705 0.284601 O\n0.851680 0.193623 0.082972 O\n0.810475 0.337350 0.543843 O\n0.662650 0.473126 0.543843 O\n0.000000 0.335352 0.692498 O\n0.816309 0.142939 0.435474 O\n0.203789 0.203789 0.697085 O\n0.330579 0.330579 0.897928 O\n0.669361 0.129134 0.695425 O\n0.148320 0.341943 0.082972 O\n0.139216 0.000000 0.555413 O\n0.000000 0.000000 0.773798 O\n0.354736 0.000000 0.290348 O\n0.513128 0.661158 0.897745 O\n0.130090 0.000000 0.274024 O\n0.461781 0.461781 0.434339 O\n0.000000 0.692252 0.224439 O\n0.507266 0.507266 0.082033 O\n0.189525 0.526874 0.543843 O\n0.326630 0.183691 0.435474 O\n0.666667 0.333333 0.083790 O\n0.645264 0.645264 0.290348 O\n0.658057 0.806377 0.082972 O\n0.000000 0.538219 0.434339 O\n0.666667 0.333333 0.758770 O\n0.526874 0.189525 0.543843 O\n0.806377 0.658057 0.082972 O\n0.000000 0.130090 0.274024 O\n0.338842 0.851970 0.897745 O\n0.669421 0.000000 0.897928 O\n0.330639 0.459773 0.695425 O\n0.000000 0.189986 0.901774 O\n0.692252 0.000000 0.224439 O\n0.337350 0.810475 0.543843 O\n0.000000 0.354736 0.290348 O\n0.325705 0.533411 0.284601 O\n0.307748 0.307748 0.224439 O\n0.333333 0.666667 0.083790 O\n0.000000 0.000000 0.075173 O\n0.193623 0.851680 0.082972 O\n0.189986 0.000000 0.901774 O\n0.335352 0.000000 0.692498 O\n0.129134 0.669361 0.695425 O\n0.207706 0.674295 0.284601 O\n0.466589 0.792294 0.284601 O\n0.792294 0.466589 0.284601 O\n0.674295 0.207706 0.284601 O\n0.492734 0.000000 0.082033 O\n0.810014 0.810014 0.901774 O\n0.000000 0.796211 0.697085 O\n0.000000 0.669421 0.897928 O\n0.142939 0.816309 0.435474 O\n0.000000 0.492734 0.082033 O\n0.486872 0.148030 0.897745 O\n0.851970 0.338842 0.897745 O\n0.673370 0.857061 0.435474 O\n0.664648 0.664648 0.692498 O\n0.796211 0.000000 0.697085 O\n0.860784 0.860784 0.555413 O\n0.148030 0.486872 0.897745 O\n0.869910 0.869910 0.274024 O\n0.341943 0.148320 0.082972 O\n0.538219 0.000000 0.434339 O\n0.857061 0.673370 0.435474 O\n0.000000 0.139216 0.555413 O\n0.333333 0.666667 0.758770 O\n0.183691 0.326630 0.435474 O\n0.540227 0.870866 0.695425 O\n0.870866 0.540227 0.695425 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Mn",
"Si",
"Sb",
"O"
],
"chemical_system": "Mn-O-Sb-Si",
"density": 4.704184702619287,
"density_atomic": 0.08879872783186074,
"volume": 1351.37071138247,
"volume_molar": 6.781787202405473,
"formula_full": "Mn39 Si6 Sb3 O72",
"formula_reduced": "Mn13Si2SbO24",
"formula_anonymous": "AB2C13D24",
"energy": -1024.86884138,
"energy_per_atom": -8.540573678166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -910.35284138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 167.9868469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.064000Z",
"spacegroup": 157
},
{
"id": "mp-1245226",
"created_at": "2022-09-04T14:39:40.951347Z",
"structure_string": "Hf34 O68\n1.0\n10.756053 0.125021 0.307701\n0.129851 11.382808 0.138288\n0.291108 0.131498 11.049680\nHf O\n34 68\ndirect\n0.537629 0.588499 0.780564 Hf\n0.461333 0.510636 0.327172 Hf\n0.785525 0.483000 0.361615 Hf\n0.113415 0.481349 0.250979 Hf\n0.718544 0.098804 0.005882 Hf\n0.564730 0.699252 0.507059 Hf\n0.525367 0.012071 0.555086 Hf\n0.422011 0.028575 0.949296 Hf\n0.029173 0.548579 0.888405 Hf\n0.097410 0.320795 0.696358 Hf\n0.979637 0.007031 0.171270 Hf\n0.057535 0.787422 0.341421 Hf\n0.830724 0.787119 0.052154 Hf\n0.465045 0.352189 0.626463 Hf\n0.967280 0.204798 0.429451 Hf\n0.279742 0.243355 0.465064 Hf\n0.303953 0.960566 0.260156 Hf\n0.796591 0.394290 0.647850 Hf\n0.123378 0.747307 0.064992 Hf\n0.276383 0.762978 0.539686 Hf\n0.491808 0.725133 0.060069 Hf\n0.621536 0.318003 0.882899 Hf\n0.654266 0.213762 0.278523 Hf\n0.301698 0.818219 0.814872 Hf\n0.998181 0.826606 0.785579 Hf\n0.645189 0.859696 0.807131 Hf\n0.629642 0.915651 0.240472 Hf\n0.300004 0.450619 0.949539 Hf\n0.953293 0.626642 0.565672 Hf\n0.824859 0.901617 0.489044 Hf\n0.888163 0.326657 0.085372 Hf\n0.205312 0.214911 0.178758 Hf\n0.084481 0.070219 0.905096 Hf\n0.823427 0.100706 0.710401 Hf\n0.163173 0.548524 0.037142 O\n0.421921 0.360802 0.446098 O\n0.321370 0.799215 0.008035 O\n0.611186 0.072587 0.396916 O\n0.690372 0.974087 0.632761 O\n0.689560 0.472723 0.801477 O\n0.417072 0.587776 0.933439 O\n0.785023 0.546856 0.550678 O\n0.312434 0.317175 0.065107 O\n0.936577 0.941491 0.346390 O\n0.152547 0.314722 0.347469 O\n0.456110 0.861435 0.225681 O\n0.289748 0.484799 0.279355 O\n0.602755 0.086052 0.165908 O\n0.058312 0.119391 0.291834 O\n0.144794 0.726415 0.874824 O\n0.602035 0.708044 0.904354 O\n0.531578 0.164088 0.921658 O\n0.254550 0.997543 0.868726 O\n0.151739 0.898095 0.188221 O\n0.176218 0.451607 0.819452 O\n0.978966 0.515246 0.385694 O\n0.636763 0.284251 0.671481 O\n0.916504 0.828431 0.623321 O\n0.769375 0.218941 0.849652 O\n0.874458 0.078390 0.523160 O\n0.955633 0.658586 0.016868 O\n0.634323 0.598454 0.375447 O\n0.958533 0.807236 0.176834 O\n0.112080 0.225864 0.841463 O\n0.341148 0.063554 0.109736 O\n0.664451 0.843862 0.411595 O\n0.822009 0.811649 0.871853 O\n0.064531 0.338501 0.142271 O\n0.973399 0.015496 0.768465 O\n0.820583 0.333335 0.465157 O\n0.021584 0.899420 0.976434 O\n0.310982 0.124943 0.329722 O\n0.486392 0.589788 0.166715 O\n0.111412 0.202189 0.548004 O\n0.181743 0.849243 0.681926 O\n0.133339 0.664611 0.232121 O\n0.630631 0.729042 0.673671 O\n0.981239 0.459313 0.654138 O\n0.399611 0.649070 0.443275 O\n0.423265 0.155690 0.574710 O\n0.727143 0.012432 0.849429 O\n0.833397 0.204190 0.264728 O\n0.526465 0.519050 0.608226 O\n0.558723 0.915680 0.990961 O\n0.122759 0.679241 0.496122 O\n0.467634 0.928731 0.773607 O\n0.691053 0.283645 0.061930 O\n0.893360 0.735630 0.425747 O\n0.274907 0.335637 0.631325 O\n0.214416 0.872958 0.406380 O\n0.381049 0.701256 0.697765 O\n0.790316 0.957139 0.122259 O\n0.920469 0.417223 0.933932 O\n0.914069 0.252533 0.668593 O\n0.970937 0.652764 0.749514 O\n0.847332 0.460388 0.191654 O\n0.620093 0.383709 0.307637 O\n0.451932 0.395105 0.815549 O\n0.901823 0.135812 0.031850 O\n0.439642 0.867226 0.516060 O\n0.667936 0.762514 0.146038 O\n0.118648 0.104507 0.074894 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Hf",
"O"
],
"chemical_system": "Hf-O",
"density": 8.793253142824575,
"density_atomic": 0.07547319598387442,
"volume": 1351.4731776006054,
"volume_molar": 7.9791781459562,
"formula_full": "Hf34 O68",
"formula_reduced": "HfO2",
"formula_anonymous": "AB2",
"energy": -1062.91568944,
"energy_per_atom": -10.420742053333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1016.1996894400002,
"band_gap": 3.3880000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.134000Z",
"spacegroup": 1
},
{
"id": "mp-1198023",
"created_at": "2022-09-04T14:44:55.808181Z",
"structure_string": "Mn4 H56 C32 N8 O24\n1.0\n16.402232 0.000000 0.000000\n0.000000 8.033071 0.000000\n0.000000 0.000000 10.257227\nMn H C N O\n4 56 32 8 24\ndirect\n0.500000 0.838105 0.250000 Mn\n0.000000 0.661895 0.750000 Mn\n0.500000 0.161895 0.750000 Mn\n0.000000 0.338105 0.250000 Mn\n0.423125 0.518509 0.379551 H\n0.076875 0.981491 0.879551 H\n0.923125 0.981491 0.620449 H\n0.576875 0.518509 0.120449 H\n0.576875 0.481491 0.620449 H\n0.923125 0.018509 0.120449 H\n0.076875 0.018509 0.379551 H\n0.423125 0.481491 0.879551 H\n0.364013 0.301342 0.448321 H\n0.135987 0.198658 0.948321 H\n0.864013 0.198658 0.551679 H\n0.635987 0.301342 0.051679 H\n0.635987 0.698658 0.551679 H\n0.864013 0.801342 0.051679 H\n0.135987 0.801342 0.448321 H\n0.364013 0.698658 0.948321 H\n0.260262 0.283692 0.396451 H\n0.239738 0.216308 0.896451 H\n0.760262 0.216308 0.603549 H\n0.739738 0.283692 0.103549 H\n0.739738 0.716308 0.603549 H\n0.760262 0.783692 0.103549 H\n0.239738 0.783692 0.396451 H\n0.260262 0.716308 0.896451 H\n0.337160 0.156891 0.321798 H\n0.162840 0.343109 0.821798 H\n0.837160 0.343109 0.678202 H\n0.662840 0.156891 0.178202 H\n0.662840 0.843109 0.678202 H\n0.837160 0.656891 0.178202 H\n0.162840 0.656891 0.321798 H\n0.337160 0.843109 0.821798 H\n0.314971 0.279553 0.090689 H\n0.185029 0.220447 0.590689 H\n0.814971 0.220447 0.909311 H\n0.685029 0.279553 0.409311 H\n0.685029 0.720447 0.909311 H\n0.814971 0.779553 0.409311 H\n0.185029 0.779553 0.090689 H\n0.314971 0.720447 0.590689 H\n0.226897 0.363498 0.170947 H\n0.273103 0.136502 0.670947 H\n0.726897 0.136502 0.829053 H\n0.773103 0.363498 0.329053 H\n0.773103 0.636502 0.829053 H\n0.726897 0.863498 0.329053 H\n0.273103 0.863498 0.170947 H\n0.226897 0.636502 0.670947 H\n0.295457 0.499595 0.086357 H\n0.204543 0.000405 0.586357 H\n0.795457 0.000405 0.913643 H\n0.704543 0.499595 0.413643 H\n0.704543 0.500405 0.913643 H\n0.795457 0.999595 0.413643 H\n0.204543 0.999595 0.086357 H\n0.295457 0.500405 0.586357 H\n0.459997 0.952827 0.518945 C\n0.040003 0.547173 0.018945 C\n0.959997 0.547173 0.481055 C\n0.540003 0.952827 0.981055 C\n0.540003 0.047173 0.481055 C\n0.959997 0.452827 0.981055 C\n0.040003 0.452827 0.518945 C\n0.459997 0.047173 0.018945 C\n0.393206 0.525485 0.283236 C\n0.106794 0.974515 0.783236 C\n0.893206 0.974515 0.716764 C\n0.606794 0.525485 0.216764 C\n0.606794 0.474515 0.716764 C\n0.893206 0.025485 0.216764 C\n0.106794 0.025485 0.283236 C\n0.393206 0.474515 0.783236 C\n0.324138 0.279705 0.364135 C\n0.175862 0.220295 0.864135 C\n0.824138 0.220295 0.635865 C\n0.675862 0.279705 0.135865 C\n0.675862 0.720295 0.635865 C\n0.824138 0.779705 0.135865 C\n0.175862 0.779705 0.364135 C\n0.324138 0.720295 0.864135 C\n0.290958 0.386732 0.145575 C\n0.209042 0.113268 0.645575 C\n0.790958 0.113268 0.854425 C\n0.709042 0.386732 0.354425 C\n0.709042 0.613268 0.854425 C\n0.790958 0.886732 0.354425 C\n0.209042 0.886732 0.145575 C\n0.290958 0.613268 0.645575 C\n0.337543 0.406894 0.265420 N\n0.162457 0.093106 0.765420 N\n0.837543 0.093106 0.734580 N\n0.662457 0.406894 0.234580 N\n0.662457 0.593106 0.734580 N\n0.837543 0.906894 0.234580 N\n0.162457 0.906894 0.265420 N\n0.337543 0.593106 0.765420 N\n0.430784 0.854036 0.434380 O\n0.069216 0.645964 0.934380 O\n0.930784 0.645964 0.565620 O\n0.569216 0.854036 0.065620 O\n0.569216 0.145964 0.565620 O\n0.930784 0.354036 0.065620 O\n0.069216 0.354036 0.434380 O\n0.430784 0.145964 0.934380 O\n0.430318 0.982248 0.630722 O\n0.069682 0.517752 0.130722 O\n0.930318 0.517752 0.369278 O\n0.569682 0.982248 0.869278 O\n0.569682 0.017752 0.369278 O\n0.930318 0.482248 0.869278 O\n0.069682 0.482248 0.630722 O\n0.430318 0.017752 0.130722 O\n0.411197 0.636452 0.201059 O\n0.088803 0.863548 0.701059 O\n0.911197 0.863548 0.798941 O\n0.588803 0.636452 0.298941 O\n0.588803 0.363548 0.798941 O\n0.911197 0.136452 0.298941 O\n0.088803 0.136452 0.201059 O\n0.411197 0.363548 0.701059 O\n",
"nsites": 124,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.4210509831758005,
"density_atomic": 0.0917502301570288,
"volume": 1351.495247344626,
"volume_molar": 6.563624690306737,
"formula_full": "Mn4 H56 C32 N8 O24",
"formula_reduced": "MnH14C8(NO3)2",
"formula_anonymous": "AB2C6D8E14",
"energy": -794.0150968,
"energy_per_atom": -6.40334755483871,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -767.9670968,
"band_gap": 2.5846,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.084443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.768000Z",
"spacegroup": 60
},
{
"id": "mp-1244977",
"created_at": "2022-09-04T14:47:56.368949Z",
"structure_string": "Ta50 N50\n1.0\n11.202568 -0.237115 0.030871\n-0.240937 11.054034 0.655467\n0.029031 0.652278 10.957729\nTa N\n50 50\ndirect\n0.698669 0.628360 0.100804 Ta\n0.237999 0.868566 0.124124 Ta\n0.452571 0.595821 0.206316 Ta\n0.977666 0.881932 0.212085 Ta\n0.139485 0.793915 0.896059 Ta\n0.985485 0.586021 0.078604 Ta\n0.266672 0.064831 0.404095 Ta\n0.272112 0.158036 0.112534 Ta\n0.808655 0.068615 0.891603 Ta\n0.896430 0.971083 0.437101 Ta\n0.091262 0.069681 0.956632 Ta\n0.093423 0.789349 0.462808 Ta\n0.958056 0.783797 0.698596 Ta\n0.458209 0.496388 0.751802 Ta\n0.669286 0.363094 0.724583 Ta\n0.274706 0.338253 0.284437 Ta\n0.810696 0.430157 0.233831 Ta\n0.609727 0.870386 0.987767 Ta\n0.461681 0.165154 0.557604 Ta\n0.077499 0.344520 0.101975 Ta\n0.640002 0.995086 0.417512 Ta\n0.248257 0.564639 0.040445 Ta\n0.504058 0.943240 0.708909 Ta\n0.369727 0.720053 0.832523 Ta\n0.243147 0.875771 0.651840 Ta\n0.843732 0.340904 0.984860 Ta\n0.056049 0.166375 0.309473 Ta\n0.205233 0.643495 0.292954 Ta\n0.133949 0.283677 0.543184 Ta\n0.486105 0.020610 0.188283 Ta\n0.031684 0.435913 0.346391 Ta\n0.799218 0.613209 0.838142 Ta\n0.751945 0.939083 0.664453 Ta\n0.645315 0.748825 0.322953 Ta\n0.542193 0.252218 0.296963 Ta\n0.397157 0.419206 0.494269 Ta\n0.621447 0.211768 0.007499 Ta\n0.893216 0.669043 0.324785 Ta\n0.894500 0.829030 0.966330 Ta\n0.600930 0.705941 0.657634 Ta\n0.366985 0.248163 0.787665 Ta\n0.940325 0.306127 0.716257 Ta\n0.805177 0.166160 0.228203 Ta\n0.443118 0.396084 0.033992 Ta\n0.045047 0.541258 0.790635 Ta\n0.414903 0.749410 0.467166 Ta\n0.851490 0.244333 0.475155 Ta\n0.173502 0.552754 0.555422 Ta\n0.029686 0.043305 0.671642 Ta\n0.328110 0.993236 0.887359 Ta\n0.101245 0.687636 0.644448 N\n0.791029 0.334206 0.605790 N\n0.886021 0.446760 0.811840 N\n0.268912 0.354061 0.086785 N\n0.592718 0.033564 0.029491 N\n0.974912 0.153429 0.822943 N\n0.138183 0.820373 0.279066 N\n0.133762 0.504193 0.196548 N\n0.371781 0.538333 0.902436 N\n0.092772 0.097182 0.492308 N\n0.646557 0.536767 0.754960 N\n0.463218 0.210481 0.124800 N\n0.736506 0.239919 0.850425 N\n0.301150 0.005546 0.240146 N\n0.448621 0.104662 0.766288 N\n0.040596 0.605250 0.418050 N\n0.510237 0.330862 0.880691 N\n0.415463 0.783064 0.650020 N\n0.089577 0.412600 0.669919 N\n0.373710 0.224856 0.398431 N\n0.459495 0.419277 0.306318 N\n0.730813 0.587582 0.287771 N\n0.066173 0.892914 0.037277 N\n0.813991 0.506308 0.035726 N\n0.173662 0.984143 0.788323 N\n0.344356 0.541399 0.613374 N\n0.098488 0.487219 0.960096 N\n0.666275 0.981299 0.812472 N\n0.073843 0.152968 0.111930 N\n0.255593 0.170091 0.913939 N\n0.606355 0.053230 0.575078 N\n0.570629 0.752488 0.149163 N\n0.980409 0.688333 0.888510 N\n0.321739 0.709067 0.136483 N\n0.354428 0.013983 0.572044 N\n0.898260 0.931944 0.790758 N\n0.776061 0.749309 0.687235 N\n0.461276 0.853905 0.894204 N\n0.583705 0.677715 0.488900 N\n0.523239 0.350401 0.620674 N\n0.792349 0.854708 0.343096 N\n0.643887 0.093980 0.249586 N\n0.566143 0.509064 0.090446 N\n0.809670 0.155883 0.050556 N\n0.303348 0.271498 0.614369 N\n0.724365 0.296751 0.346247 N\n0.862642 0.083915 0.578825 N\n0.368958 0.609505 0.375018 N\n0.725353 0.740425 0.938823 N\n0.506672 0.883039 0.350761 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ta",
"N"
],
"chemical_system": "N-Ta",
"density": 11.97668336352138,
"density_atomic": 0.07399187346919571,
"volume": 1351.4997703312918,
"volume_molar": 8.13892185404271,
"formula_full": "Ta50 N50",
"formula_reduced": "TaN",
"formula_anonymous": "AB",
"energy": -1094.53204637,
"energy_per_atom": -10.9453204637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.48204637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.343000Z",
"spacegroup": 1
},
{
"id": "mp-1232093",
"created_at": "2022-09-04T14:40:58.297511Z",
"structure_string": "Pr16 Mg8 S32\n1.0\n7.881671 0.000000 0.000000\n0.000000 13.052811 0.000000\n0.000000 0.000000 13.137878\nPr Mg S\n16 8 32\ndirect\n0.886160 0.683499 0.110020 Pr\n0.113840 0.183499 0.889980 Pr\n0.886160 0.183499 0.389980 Pr\n0.113840 0.683499 0.610020 Pr\n0.384127 0.326290 0.127012 Pr\n0.615873 0.826290 0.872988 Pr\n0.384127 0.826290 0.372988 Pr\n0.615873 0.326290 0.627012 Pr\n0.630451 0.994487 0.134891 Pr\n0.369549 0.494487 0.865109 Pr\n0.630451 0.494487 0.365109 Pr\n0.369549 0.994487 0.634891 Pr\n0.130163 0.993355 0.136072 Pr\n0.869837 0.493355 0.863928 Pr\n0.130163 0.493355 0.363928 Pr\n0.869837 0.993355 0.636072 Pr\n0.385696 0.693765 0.111439 Mg\n0.614304 0.193765 0.888561 Mg\n0.385696 0.193765 0.388561 Mg\n0.614304 0.693765 0.611439 Mg\n0.880223 0.319880 0.125618 Mg\n0.119777 0.819880 0.874382 Mg\n0.880223 0.819880 0.374382 Mg\n0.119777 0.319880 0.625618 Mg\n0.882638 0.879428 0.010398 S\n0.117362 0.379428 0.989602 S\n0.882638 0.379428 0.489602 S\n0.117362 0.879428 0.510398 S\n0.382963 0.128791 0.027624 S\n0.617037 0.628791 0.972376 S\n0.382963 0.628791 0.472376 S\n0.617037 0.128791 0.527624 S\n0.371383 0.866406 0.025595 S\n0.628617 0.366406 0.974405 S\n0.371383 0.366406 0.474405 S\n0.628617 0.866406 0.525595 S\n0.873283 0.140973 0.047371 S\n0.126717 0.640973 0.952629 S\n0.873283 0.640973 0.452629 S\n0.126717 0.140973 0.547371 S\n0.880339 0.494150 0.209675 S\n0.119661 0.994150 0.790325 S\n0.880339 0.994150 0.290325 S\n0.119661 0.494150 0.709675 S\n0.381258 0.525442 0.209917 S\n0.618742 0.025442 0.790083 S\n0.381258 0.025442 0.290083 S\n0.618742 0.525442 0.709917 S\n0.132371 0.773893 0.233019 S\n0.867629 0.273893 0.766981 S\n0.132371 0.273893 0.266981 S\n0.867629 0.773893 0.733019 S\n0.634073 0.776641 0.231519 S\n0.365927 0.276641 0.768481 S\n0.634073 0.276641 0.268481 S\n0.365927 0.776641 0.731519 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"S"
],
"chemical_system": "Mg-Pr-S",
"density": 4.269348713291432,
"density_atomic": 0.04143243429707943,
"volume": 1351.598112687949,
"volume_molar": 14.53484658135209,
"formula_full": "Pr16 Mg8 S32",
"formula_reduced": "Pr2MgS4",
"formula_anonymous": "AB2C4",
"energy": -339.02917329,
"energy_per_atom": -6.054092380178572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.93317329,
"band_gap": 1.3788,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.377000Z",
"spacegroup": 29
},
{
"id": "mp-1203298",
"created_at": "2022-09-04T14:46:26.762540Z",
"structure_string": "Ba8 In4 Sb4 Te20\n1.0\n4.647213 0.000000 0.000000\n0.000000 14.068712 0.000000\n0.000000 0.000000 20.674566\nBa In Sb Te\n8 4 4 20\ndirect\n0.250000 0.449585 0.133981 Ba\n0.250000 0.949585 0.366019 Ba\n0.750000 0.550415 0.866019 Ba\n0.750000 0.050415 0.633981 Ba\n0.250000 0.573460 0.374894 Ba\n0.250000 0.073460 0.125106 Ba\n0.750000 0.426540 0.625106 Ba\n0.750000 0.926540 0.874894 Ba\n0.250000 0.178370 0.818292 In\n0.250000 0.678370 0.681708 In\n0.750000 0.821630 0.181708 In\n0.750000 0.321630 0.318292 In\n0.250000 0.231231 0.466221 Sb\n0.250000 0.731231 0.033779 Sb\n0.750000 0.768769 0.533779 Sb\n0.750000 0.268769 0.966221 Sb\n0.250000 0.001102 0.756171 Te\n0.250000 0.501102 0.743829 Te\n0.750000 0.998898 0.243829 Te\n0.750000 0.498898 0.256171 Te\n0.250000 0.105060 0.948636 Te\n0.250000 0.605060 0.551364 Te\n0.750000 0.894940 0.051364 Te\n0.750000 0.394940 0.448636 Te\n0.250000 0.240323 0.605473 Te\n0.250000 0.740323 0.894527 Te\n0.750000 0.759677 0.394527 Te\n0.750000 0.259677 0.105473 Te\n0.250000 0.408807 0.964423 Te\n0.250000 0.908807 0.535577 Te\n0.750000 0.591193 0.035577 Te\n0.750000 0.091193 0.464423 Te\n0.250000 0.208146 0.294118 Te\n0.250000 0.708146 0.205882 Te\n0.750000 0.791854 0.705882 Te\n0.750000 0.291854 0.794118 Te\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"In",
"Sb",
"Te"
],
"chemical_system": "Ba-In-Sb-Te",
"density": 5.647204042757867,
"density_atomic": 0.026632944341885116,
"volume": 1351.7093543196236,
"volume_molar": 22.611622217559685,
"formula_full": "Ba8 In4 Sb4 Te20",
"formula_reduced": "Ba2InSbTe5",
"formula_anonymous": "ABC2D5",
"energy": -147.75682725,
"energy_per_atom": -4.104356312499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.31682725,
"band_gap": 0.7145999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0160326,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.779000Z",
"spacegroup": 62
},
{
"id": "mp-542891",
"created_at": "2022-09-04T14:39:26.575553Z",
"structure_string": "Zn6 Au12 C24 N24\n1.0\n4.388066 -7.600353 0.000000\n4.388066 7.600353 0.000000\n0.000000 0.000000 20.265457\nZn Au C N\n6 12 24 24\ndirect\n0.500000 0.500000 0.041276 Zn\n0.000000 0.500000 0.707942 Zn\n0.500000 0.000000 0.374609 Zn\n0.000000 0.500000 0.958724 Zn\n0.500000 0.000000 0.625391 Zn\n0.500000 0.500000 0.292058 Zn\n0.002430 0.684438 0.207004 Au\n0.317993 0.002430 0.873670 Au\n0.684438 0.682007 0.540337 Au\n0.315562 0.317993 0.540337 Au\n0.682007 0.997570 0.873670 Au\n0.317993 0.315562 0.792996 Au\n0.997570 0.682007 0.459663 Au\n0.997570 0.315562 0.207004 Au\n0.684438 0.002430 0.126330 Au\n0.315562 0.997570 0.126330 Au\n0.682007 0.684438 0.792996 Au\n0.002430 0.317993 0.459663 Au\n0.215234 0.399894 0.861821 C\n0.815340 0.215234 0.528487 C\n0.399894 0.184660 0.195154 C\n0.600106 0.815340 0.195154 C\n0.184660 0.784766 0.528487 C\n0.815340 0.600106 0.138179 C\n0.784766 0.184660 0.804846 C\n0.784766 0.600106 0.861821 C\n0.399894 0.215234 0.471513 C\n0.600106 0.784766 0.471513 C\n0.184660 0.399894 0.138179 C\n0.215234 0.815340 0.804846 C\n0.786370 0.184957 0.055850 C\n0.601412 0.786370 0.722517 C\n0.184957 0.398588 0.389183 C\n0.815043 0.601412 0.389183 C\n0.398588 0.213630 0.722517 C\n0.601412 0.815043 0.944150 C\n0.213630 0.398588 0.610817 C\n0.213630 0.815043 0.055850 C\n0.184957 0.786370 0.277483 C\n0.815043 0.213630 0.277483 C\n0.398588 0.184957 0.944150 C\n0.786370 0.601412 0.610817 C\n0.147195 0.442785 0.901380 N\n0.704410 0.147195 0.568046 N\n0.442785 0.295590 0.234713 N\n0.557215 0.704410 0.234713 N\n0.295590 0.852805 0.568046 N\n0.704410 0.557215 0.098620 N\n0.852805 0.295590 0.765287 N\n0.852805 0.557215 0.901380 N\n0.442785 0.147195 0.431954 N\n0.557215 0.852805 0.431954 N\n0.295590 0.442785 0.098620 N\n0.147195 0.704410 0.765287 N\n0.855402 0.295578 0.016243 N\n0.559824 0.855402 0.682910 N\n0.295578 0.440176 0.349576 N\n0.704422 0.559824 0.349576 N\n0.440176 0.144598 0.682910 N\n0.559824 0.704422 0.983757 N\n0.144598 0.440176 0.650424 N\n0.144598 0.704422 0.016243 N\n0.295578 0.855402 0.317090 N\n0.704422 0.144598 0.317090 N\n0.440176 0.295578 0.983757 N\n0.855402 0.559824 0.650424 N\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Zn",
"Au",
"C",
"N"
],
"chemical_system": "Au-C-N-Zn",
"density": 4.152722647451604,
"density_atomic": 0.048825941148069076,
"volume": 1351.7404569806251,
"volume_molar": 12.333895913521287,
"formula_full": "Zn6 Au12 C24 N24",
"formula_reduced": "ZnAu2(CN)4",
"formula_anonymous": "AB2C4D4",
"energy": -461.33831315,
"energy_per_atom": -6.989974441666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -452.67431315,
"band_gap": 2.6935,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0124673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.179000Z",
"spacegroup": 181
},
{
"id": "mp-1208737",
"created_at": "2022-09-04T14:44:04.364610Z",
"structure_string": "Tb4 Hf4 Mo14 O56\n1.0\n4.980885 10.535962 0.000000\n-4.980885 10.535962 0.000000\n0.000000 5.528141 12.880544\nTb Hf Mo O\n4 4 14 56\ndirect\n0.149264 0.124430 0.063048 Tb\n0.850736 0.875570 0.936952 Tb\n0.875570 0.850736 0.436952 Tb\n0.124430 0.149264 0.563048 Tb\n0.420328 0.348535 0.187293 Hf\n0.579672 0.651465 0.812707 Hf\n0.651465 0.579672 0.312707 Hf\n0.348535 0.420328 0.687293 Hf\n0.499363 0.987884 0.173475 Mo\n0.500637 0.012116 0.826525 Mo\n0.012116 0.500637 0.326525 Mo\n0.987884 0.499363 0.673475 Mo\n0.456150 0.227648 0.477092 Mo\n0.543850 0.772352 0.522908 Mo\n0.772352 0.543850 0.022908 Mo\n0.227648 0.456150 0.977092 Mo\n0.811862 0.066645 0.146947 Mo\n0.188138 0.933355 0.853053 Mo\n0.933355 0.188138 0.353053 Mo\n0.066645 0.811862 0.646947 Mo\n0.296595 0.703405 0.250000 Mo\n0.703405 0.296595 0.750000 Mo\n0.487313 0.125861 0.218012 O\n0.512687 0.874139 0.781988 O\n0.874139 0.512687 0.281988 O\n0.125861 0.487313 0.718012 O\n0.642280 0.070888 0.495506 O\n0.357720 0.929112 0.504494 O\n0.929112 0.357720 0.004494 O\n0.070888 0.642280 0.995506 O\n0.316483 0.059992 0.165762 O\n0.683517 0.940008 0.834238 O\n0.940008 0.683517 0.334238 O\n0.059992 0.316483 0.665762 O\n0.934886 0.025190 0.398238 O\n0.065114 0.974810 0.601762 O\n0.974810 0.065114 0.101762 O\n0.025190 0.934886 0.898238 O\n0.797105 0.996667 0.282883 O\n0.202895 0.003333 0.717117 O\n0.003333 0.202895 0.217117 O\n0.996667 0.797105 0.782883 O\n0.575975 0.805744 0.261124 O\n0.424025 0.194256 0.738876 O\n0.194256 0.424025 0.238876 O\n0.805744 0.575975 0.761124 O\n0.665860 0.829452 0.470613 O\n0.334140 0.170548 0.529387 O\n0.170548 0.334140 0.029387 O\n0.829452 0.665860 0.970613 O\n0.829567 0.946763 0.083305 O\n0.170433 0.053237 0.916695 O\n0.053237 0.170433 0.416695 O\n0.946763 0.829567 0.583305 O\n0.611215 0.960525 0.048385 O\n0.388785 0.039475 0.951615 O\n0.039475 0.388785 0.451615 O\n0.960525 0.611215 0.548385 O\n0.375441 0.390159 0.043380 O\n0.624559 0.609841 0.956620 O\n0.609841 0.624559 0.456620 O\n0.390159 0.375441 0.543380 O\n0.259659 0.867863 0.157419 O\n0.740341 0.132137 0.842582 O\n0.132137 0.740341 0.342581 O\n0.867863 0.259659 0.657419 O\n0.439734 0.638889 0.319608 O\n0.560266 0.361111 0.680392 O\n0.361111 0.560266 0.180392 O\n0.638889 0.439734 0.819608 O\n0.642584 0.263847 0.124879 O\n0.357416 0.736153 0.875121 O\n0.736153 0.357416 0.375121 O\n0.263847 0.642584 0.624879 O\n0.448599 0.303249 0.339383 O\n0.551401 0.696751 0.660617 O\n0.696751 0.551401 0.160617 O\n0.303249 0.448599 0.839383 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Tb",
"Hf",
"Mo",
"O"
],
"chemical_system": "Hf-Mo-O-Tb",
"density": 4.4081053559830465,
"density_atomic": 0.057696529561582395,
"volume": 1351.9010691405051,
"volume_molar": 10.437613502511045,
"formula_full": "Tb4 Hf4 Mo14 O56",
"formula_reduced": "Tb2Hf2(MoO4)7",
"formula_anonymous": "A2B2C7D28",
"energy": -689.15970545,
"energy_per_atom": -8.835380839102564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.85970545,
"band_gap": 3.2106000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.16e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.877000Z",
"spacegroup": 15
}
]
}