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=-nsites&page=1746",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=1744",
"results": [
{
"id": "mp-1197247",
"created_at": "2022-09-04T14:47:46.535342Z",
"structure_string": "Mg2 U4 P4 O44\n1.0\n19.089367 0.000000 0.000000\n0.000000 6.967040 0.000000\n0.000000 6.534151 6.975371\nMg U P O\n2 4 4 44\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.801252 0.080202 0.971758 U\n0.301252 0.919798 0.528242 U\n0.198748 0.919798 0.028242 U\n0.698748 0.080202 0.471758 U\n0.751255 0.580838 0.470655 P\n0.251255 0.419162 0.029345 P\n0.248745 0.419162 0.529345 P\n0.748745 0.580838 0.970655 P\n0.896981 0.083181 0.970974 O\n0.396981 0.916819 0.529026 O\n0.103019 0.916819 0.029026 O\n0.603019 0.083181 0.470974 O\n0.706563 0.081234 0.971674 O\n0.206563 0.918766 0.528326 O\n0.293437 0.918766 0.028326 O\n0.793437 0.081234 0.471674 O\n0.799555 0.779589 0.297111 O\n0.299555 0.220411 0.202889 O\n0.200445 0.220411 0.702889 O\n0.700445 0.779589 0.797111 O\n0.796432 0.430020 0.942951 O\n0.296432 0.569980 0.557049 O\n0.203568 0.569980 0.057049 O\n0.703568 0.430020 0.442951 O\n0.799180 0.379852 0.648601 O\n0.299180 0.620148 0.851399 O\n0.200820 0.620148 0.351399 O\n0.700820 0.379852 0.148601 O\n0.796032 0.725237 0.005356 O\n0.296032 0.274763 0.494644 O\n0.203968 0.274763 0.994644 O\n0.703968 0.725237 0.505356 O\n0.073569 0.762857 0.399614 O\n0.573569 0.237143 0.100386 O\n0.926431 0.237143 0.600386 O\n0.426431 0.762857 0.899614 O\n0.579711 0.766881 0.153285 O\n0.079711 0.233119 0.346715 O\n0.420289 0.233119 0.846715 O\n0.920289 0.766881 0.653285 O\n0.570858 0.773135 0.022175 O\n0.070858 0.226865 0.477825 O\n0.429142 0.226865 0.977825 O\n0.929142 0.773135 0.522175 O\n0.557742 0.499188 0.618724 O\n0.057742 0.500812 0.881276 O\n0.442258 0.500812 0.381276 O\n0.942258 0.499188 0.118724 O\n0.970286 0.617443 0.157809 O\n0.470286 0.382557 0.342191 O\n0.029714 0.382557 0.842191 O\n0.529714 0.617443 0.657809 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Mg",
"U",
"P",
"O"
],
"chemical_system": "Mg-O-P-U",
"density": 3.273100295965596,
"density_atomic": 0.05820852801321705,
"volume": 927.699116317433,
"volume_molar": 10.345804928502211,
"formula_full": "Mg2 U4 P4 O44",
"formula_reduced": "MgU2(PO11)2",
"formula_anonymous": "AB2C2D22",
"energy": -369.96201617,
"energy_per_atom": -6.8511484475925934,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.87801617,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.7356678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.461000Z",
"spacegroup": 14
},
{
"id": "mp-531820",
"created_at": "2022-09-04T14:46:58.040047Z",
"structure_string": "Li8 Ti14 O32\n1.0\n5.993880 0.000000 0.000000\n0.000000 8.471722 0.000000\n0.000000 0.000000 11.796512\nLi Ti O\n8 14 32\ndirect\n0.500000 0.384361 0.872921 Li\n0.000000 0.877062 0.128566 Li\n0.500000 0.377062 0.371434 Li\n0.500000 0.615639 0.127079 Li\n0.000000 0.115639 0.372921 Li\n0.000000 0.884361 0.627079 Li\n0.500000 0.622938 0.628566 Li\n0.000000 0.122938 0.871434 Li\n0.260836 0.761988 0.881557 Ti\n0.739164 0.761988 0.881557 Ti\n0.739164 0.238012 0.118443 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.485731 0.258765 Ti\n0.260836 0.238012 0.118443 Ti\n0.239164 0.738012 0.381557 Ti\n0.500000 0.985731 0.241235 Ti\n0.500000 0.000000 0.500000 Ti\n0.760836 0.738012 0.381557 Ti\n0.760836 0.261988 0.618443 Ti\n0.000000 0.514269 0.741235 Ti\n0.239164 0.261988 0.618443 Ti\n0.500000 0.014269 0.758765 Ti\n0.500000 0.740733 0.983105 O\n0.782468 0.514096 0.876486 O\n0.782468 0.485904 0.123514 O\n0.000000 0.739044 0.988873 O\n0.000000 0.265551 0.240273 O\n0.000000 0.260956 0.011127 O\n0.258466 0.020690 0.139168 O\n0.282468 0.985904 0.376486 O\n0.217532 0.514096 0.876486 O\n0.217532 0.485904 0.123514 O\n0.500000 0.239233 0.234459 O\n0.500000 0.259267 0.016895 O\n0.500000 0.765551 0.259727 O\n0.500000 0.760956 0.488873 O\n0.758466 0.520690 0.360832 O\n0.758466 0.479310 0.639168 O\n0.741534 0.020690 0.139168 O\n0.717532 0.985904 0.376486 O\n0.000000 0.759267 0.483105 O\n0.000000 0.739233 0.265541 O\n0.000000 0.240733 0.516895 O\n0.000000 0.260767 0.734459 O\n0.241534 0.520690 0.360832 O\n0.282468 0.014096 0.623514 O\n0.258466 0.979310 0.860832 O\n0.241534 0.479310 0.639168 O\n0.500000 0.234449 0.740273 O\n0.500000 0.239044 0.511127 O\n0.500000 0.760767 0.765541 O\n0.717532 0.014096 0.623514 O\n0.741534 0.979310 0.860832 O\n0.000000 0.734449 0.759727 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.4309348162413023,
"density_atomic": 0.09014889466705872,
"volume": 599.0090083681539,
"volume_molar": 6.680215860927854,
"formula_full": "Li8 Ti14 O32",
"formula_reduced": "Li4Ti7O16",
"formula_anonymous": "A4B7C16",
"energy": -460.6115100399999,
"energy_per_atom": -8.529842778518518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.62751004,
"band_gap": 2.8296,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.475000Z",
"spacegroup": 58
},
{
"id": "mp-720126",
"created_at": "2022-09-04T14:46:59.028261Z",
"structure_string": "Na9 Cr6 P6 O24 F9\n1.0\n6.430403 0.000000 0.000000\n-0.005388 6.433538 0.000000\n-3.116634 -3.142837 16.366003\nNa Cr P O F\n9 6 6 24 9\ndirect\n0.897654 0.564788 0.666116 Na\n0.849332 0.103715 0.666866 Na\n0.306653 0.836439 0.665741 Na\n0.954077 0.954239 0.329818 Na\n0.303154 0.441438 0.333258 Na\n0.440622 0.985524 0.333711 Na\n0.283608 0.319708 0.999162 Na\n0.797390 0.420483 0.001821 Na\n0.546637 0.836078 0.004786 Na\n0.404843 0.395668 0.787182 Cr\n0.744140 0.725106 0.452963 Cr\n0.959793 0.936900 0.881597 Cr\n0.075569 0.060964 0.122432 Cr\n0.283012 0.274397 0.544175 Cr\n0.615257 0.604807 0.211277 Cr\n0.432358 0.921678 0.837771 P\n0.757432 0.251552 0.498032 P\n0.926738 0.418537 0.834013 P\n0.092612 0.590383 0.167444 P\n0.255289 0.752751 0.493283 P\n0.593222 0.094065 0.169507 P\n0.279952 0.950202 0.900031 O\n0.398198 0.702906 0.779995 O\n0.393619 0.082017 0.779528 O\n0.654494 0.949556 0.891694 O\n0.600751 0.264125 0.558356 O\n0.710217 0.380147 0.774305 O\n0.744130 0.033053 0.439834 O\n0.713094 0.413682 0.441432 O\n0.964719 0.256350 0.892153 O\n0.948061 0.633805 0.892778 O\n0.975290 0.289495 0.556798 O\n0.085337 0.393467 0.774422 O\n0.931059 0.601769 0.225210 O\n0.042118 0.716207 0.432279 O\n0.084677 0.370390 0.110334 O\n0.045921 0.746941 0.108225 O\n0.285851 0.588986 0.550391 O\n0.269776 0.969044 0.552044 O\n0.310392 0.635627 0.225798 O\n0.425368 0.737250 0.439050 O\n0.380384 0.046151 0.107496 O\n0.634194 0.926018 0.225193 O\n0.592688 0.307757 0.227928 O\n0.761178 0.085139 0.114624 O\n0.329705 0.338340 0.665629 F\n0.471360 0.452729 0.907463 F\n0.665922 0.680643 0.332075 F\n0.820189 0.785669 0.571977 F\n0.926103 0.879330 0.762179 F\n0.003474 0.016476 0.002065 F\n0.148539 0.108388 0.242189 F\n0.240394 0.207985 0.424068 F\n0.561860 0.547336 0.091501 F\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Na-O-P",
"density": 3.089476959577253,
"density_atomic": 0.07975594614357329,
"volume": 677.0655055961781,
"volume_molar": 7.550710700816208,
"formula_full": "Na9 Cr6 P6 O24 F9",
"formula_reduced": "Na3Cr2P2O8F3",
"formula_anonymous": "A2B2C3D3E8",
"energy": -386.27657611,
"energy_per_atom": -7.153269927962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.63657611,
"band_gap": 2.2489,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.000093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.898000Z",
"spacegroup": 1
},
{
"id": "mp-1245215",
"created_at": "2022-09-04T14:47:00.985737Z",
"structure_string": "Al36 O18\n1.0\n5.605583 0.064038 -0.018773\n2.858849 4.931244 0.027185\n-0.141646 0.358814 50.173018\nAl O\n36 18\nSelective dynamics\ndirect\n0.492068 0.507948 0.001058 T T T Al\n0.992314 0.507576 0.001381 T T T Al\n0.492367 0.007719 0.001258 T T T Al\n0.162726 0.170450 0.048738 T T T Al\n0.163628 0.671100 0.048585 T T T Al\n0.663246 0.670335 0.048749 T T T Al\n0.664311 0.171439 0.048600 T T T Al\n0.333325 0.333350 0.095239 F F F Al\n0.333325 0.833350 0.095239 F F F Al\n0.833325 0.833350 0.095239 F F F Al\n0.833325 0.333350 0.095239 F F F Al\n0.999992 0.500017 0.142858 F F F Al\n0.499992 0.500017 0.142858 F F F Al\n0.499992 0.000017 0.142858 F F F Al\n0.999992 0.000017 0.142858 F F F Al\n0.177437 0.165990 0.188460 T T T Al\n0.673616 0.160473 0.189026 T T T Al\n0.677631 0.667830 0.188673 T T T Al\n0.173567 0.662641 0.189506 T T T Al\n0.853626 0.331445 0.232936 T T T Al\n0.356565 0.835838 0.233365 T T T Al\n0.359403 0.336526 0.239022 T T T Al\n0.859166 0.844007 0.241187 T T T Al\n0.953089 0.428234 0.281365 T T T Al\n0.508618 0.952835 0.293816 T T T Al\n0.430689 0.442046 0.309035 T T T Al\n0.977319 0.984540 0.324831 T T T Al\n0.254887 0.704178 0.368855 T T T Al\n0.789378 0.285973 0.381935 T T T Al\n0.647919 0.831395 0.385101 T T T Al\n0.220200 0.380731 0.416415 T T T Al\n0.193740 0.936450 0.430013 T T T Al\n0.090522 0.668003 0.475912 T T T Al\n0.500731 0.078667 0.477468 T T T Al\n0.816147 0.348055 0.486497 T T T Al\n0.992173 0.007870 0.001026 T T T Al\n0.338487 0.327779 0.279463 T T T O\n0.853443 0.799716 0.278310 T T T O\n0.624605 0.590738 0.300888 T T T O\n0.132141 0.100920 0.302280 T T T O\n0.621147 0.100042 0.321805 T T T O\n0.183470 0.631813 0.333372 T T T O\n0.027298 0.055908 0.358953 T T T O\n0.622412 0.592809 0.361572 T T T O\n0.017422 0.649618 0.389158 T T T O\n0.527532 0.193601 0.390178 T T T O\n0.403910 0.772637 0.401833 T T T O\n0.965328 0.259398 0.412370 T T T O\n0.167182 0.646107 0.439818 T T T O\n0.375541 0.098604 0.442780 T T T O\n0.864007 0.039347 0.471579 T T T O\n0.759849 0.686803 0.482275 T T T O\n0.443423 0.445300 0.487683 T T T O\n0.177641 0.187322 0.494087 T T T O\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 1.5179332489748465,
"density_atomic": 0.039197615887604634,
"volume": 1377.6348070464226,
"volume_molar": 15.363538377609252,
"formula_full": "Al36 O18",
"formula_reduced": "Al2O",
"formula_anonymous": "AB2",
"energy": -316.79082159,
"energy_per_atom": -5.866496696111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.42482159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.660000Z",
"spacegroup": 1
},
{
"id": "mp-1196790",
"created_at": "2022-09-04T14:46:57.669345Z",
"structure_string": "U4 Co2 P4 O44\n1.0\n18.256119 0.000000 0.000000\n0.000000 6.977421 0.000000\n0.000000 6.855513 7.014775\nU Co P O\n4 2 4 44\ndirect\n0.697029 0.433343 0.048198 U\n0.802971 0.433343 0.548198 U\n0.302971 0.566657 0.951802 U\n0.197029 0.566657 0.451802 U\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.748231 0.930553 0.549527 P\n0.751769 0.930553 0.049527 P\n0.251769 0.069447 0.450473 P\n0.248231 0.069447 0.950473 P\n0.701553 0.727112 0.076665 O\n0.798447 0.727112 0.576665 O\n0.298447 0.272888 0.923335 O\n0.201553 0.272888 0.423335 O\n0.702510 0.137471 0.020197 O\n0.797490 0.137471 0.520197 O\n0.297490 0.862529 0.979803 O\n0.202510 0.862529 0.479803 O\n0.698493 0.075878 0.372952 O\n0.801507 0.075878 0.872952 O\n0.301507 0.924122 0.627048 O\n0.198493 0.924122 0.127048 O\n0.699624 0.781483 0.728069 O\n0.800376 0.781483 0.228069 O\n0.300376 0.218517 0.271931 O\n0.199624 0.218517 0.771931 O\n0.796096 0.433244 0.049295 O\n0.703904 0.433244 0.549295 O\n0.203904 0.566756 0.950705 O\n0.296096 0.566756 0.450705 O\n0.597814 0.430754 0.050207 O\n0.902186 0.430754 0.550207 O\n0.402186 0.569246 0.949793 O\n0.097814 0.569246 0.449793 O\n0.507604 0.895013 0.878398 O\n0.992396 0.895013 0.378398 O\n0.492396 0.104987 0.121602 O\n0.007604 0.104987 0.621602 O\n0.053351 0.245907 0.293009 O\n0.446649 0.245907 0.793009 O\n0.946649 0.754093 0.706991 O\n0.553351 0.754093 0.206991 O\n0.068679 0.781089 0.672595 O\n0.431321 0.781089 0.172595 O\n0.931321 0.218911 0.327405 O\n0.568679 0.218911 0.827405 O\n0.570463 0.817914 0.483080 O\n0.929537 0.817914 0.983080 O\n0.429537 0.182086 0.516920 O\n0.070463 0.182086 0.016920 O\n0.549459 0.037307 0.542356 O\n0.950541 0.037307 0.042356 O\n0.450541 0.962693 0.457644 O\n0.049459 0.962693 0.957644 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"U",
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-U",
"density": 3.52690697792262,
"density_atomic": 0.06043334431888706,
"volume": 893.5464454037095,
"volume_molar": 9.964930499664433,
"formula_full": "U4 Co2 P4 O44",
"formula_reduced": "U2Co(PO11)2",
"formula_anonymous": "AB2C2D22",
"energy": -372.10215517,
"energy_per_atom": -6.890780651296296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.59815517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.754000Z",
"spacegroup": 14
},
{
"id": "mp-1214596",
"created_at": "2022-09-04T14:46:55.980468Z",
"structure_string": "Ba12 Ho4 Ga8 O30\n1.0\n6.032359 0.000000 0.000000\n0.000000 8.044652 0.000000\n0.000000 0.435833 18.629966\nBa Ho Ga O\n12 4 8 30\ndirect\n0.756138 0.498649 0.078482 Ba\n0.243862 0.501351 0.921518 Ba\n0.756138 0.501351 0.421518 Ba\n0.243862 0.498649 0.578482 Ba\n0.744867 0.972030 0.089569 Ba\n0.255133 0.027970 0.910431 Ba\n0.744867 0.027970 0.410431 Ba\n0.255133 0.972030 0.589569 Ba\n0.722117 0.000000 0.750000 Ba\n0.277883 0.000000 0.250000 Ba\n0.667906 0.500000 0.750000 Ba\n0.332094 0.500000 0.250000 Ba\n0.744952 0.751409 0.910173 Ho\n0.255048 0.248591 0.089827 Ho\n0.744952 0.248591 0.589827 Ho\n0.255048 0.751409 0.410173 Ho\n0.750788 0.753733 0.558423 Ga\n0.249212 0.246267 0.441577 Ga\n0.750788 0.246267 0.941577 Ga\n0.249212 0.753733 0.058423 Ga\n0.775099 0.770183 0.266417 Ga\n0.224901 0.229817 0.733583 Ga\n0.775099 0.229817 0.233583 Ga\n0.224901 0.770183 0.766417 Ga\n0.205777 0.000000 0.750000 O\n0.794223 0.000000 0.250000 O\n0.503735 0.764939 0.999818 O\n0.496265 0.235061 0.000182 O\n0.503735 0.235061 0.500182 O\n0.496265 0.764939 0.499818 O\n0.760874 0.953799 0.607962 O\n0.239126 0.046201 0.392038 O\n0.760874 0.046201 0.892038 O\n0.239126 0.953799 0.107962 O\n0.003487 0.763404 0.994623 O\n0.996513 0.236596 0.005377 O\n0.003487 0.236596 0.505377 O\n0.996513 0.763404 0.494623 O\n0.325820 0.688461 0.682116 O\n0.674180 0.311539 0.317884 O\n0.325820 0.311539 0.817884 O\n0.674180 0.688461 0.182116 O\n0.452127 0.749205 0.835927 O\n0.547873 0.250795 0.164073 O\n0.452127 0.250795 0.664073 O\n0.547873 0.749205 0.335927 O\n0.956290 0.726232 0.810834 O\n0.043710 0.273768 0.189166 O\n0.956290 0.273768 0.689166 O\n0.043710 0.726232 0.310834 O\n0.755369 0.531801 0.591639 O\n0.244631 0.468199 0.408361 O\n0.755369 0.468199 0.908361 O\n0.244631 0.531801 0.091639 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"Ho",
"Ga",
"O"
],
"chemical_system": "Ba-Ga-Ho-O",
"density": 6.144578694441986,
"density_atomic": 0.05972927676525237,
"volume": 904.0792543367043,
"volume_molar": 10.082393570021248,
"formula_full": "Ba12 Ho4 Ga8 O30",
"formula_reduced": "Ba6Ho2Ga4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -376.18975778,
"energy_per_atom": -6.966476995925926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.57975778,
"band_gap": 3.5531,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.048000Z",
"spacegroup": 13
},
{
"id": "mp-760229",
"created_at": "2022-09-04T14:46:53.563576Z",
"structure_string": "Li12 Mn6 F36\n1.0\n8.467843 0.000000 0.000000\n4.058427 7.441460 0.000000\n0.736925 0.554298 10.085997\nLi Mn F\n12 6 36\ndirect\n0.474303 0.854872 0.456010 Li\n0.376070 0.687006 0.963661 Li\n0.333620 0.622627 0.530408 Li\n0.992228 0.715137 0.769106 Li\n0.984395 0.294010 0.229491 Li\n0.813214 0.194787 0.745983 Li\n0.639834 0.328900 0.036080 Li\n0.111401 0.543058 0.049949 Li\n0.546778 0.128456 0.552545 Li\n0.047522 0.354433 0.565084 Li\n0.725597 0.992350 0.273681 Li\n0.356902 0.048604 0.060770 Li\n0.664972 0.667239 0.707144 Mn\n0.004076 0.994680 0.496962 Mn\n0.663754 0.665660 0.206472 Mn\n0.997372 0.000813 0.000187 Mn\n0.336324 0.332746 0.797084 Mn\n0.331903 0.334961 0.295768 Mn\n0.927107 0.933750 0.661114 F\n0.925994 0.925408 0.155987 F\n0.584923 0.888593 0.609872 F\n0.760690 0.739889 0.829471 F\n0.586055 0.884905 0.113329 F\n0.729344 0.764766 0.333591 F\n0.233138 0.915369 0.553509 F\n0.886189 0.584496 0.617096 F\n0.451378 0.751277 0.801816 F\n0.230417 0.914510 0.055822 F\n0.889446 0.575048 0.122777 F\n0.447146 0.749031 0.298629 F\n0.565612 0.608241 0.572362 F\n0.080344 0.768248 0.938492 F\n0.741187 0.443519 0.791961 F\n0.582772 0.576220 0.076945 F\n0.089183 0.768576 0.443905 F\n0.751120 0.449171 0.299661 F\n0.246067 0.553556 0.699439 F\n0.922636 0.219324 0.567861 F\n0.407994 0.426775 0.929951 F\n0.251056 0.547474 0.199340 F\n0.921350 0.222226 0.068585 F\n0.417703 0.403961 0.427863 F\n0.557820 0.250296 0.705069 F\n0.115754 0.424252 0.884222 F\n0.768875 0.097759 0.937042 F\n0.551051 0.242963 0.198817 F\n0.116916 0.405281 0.387041 F\n0.773878 0.066213 0.437809 F\n0.267921 0.245869 0.663783 F\n0.413801 0.121551 0.892876 F\n0.235543 0.261560 0.165051 F\n0.426369 0.108546 0.386974 F\n0.059269 0.075644 0.841798 F\n0.066269 0.078900 0.341248 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.865837859707831,
"density_atomic": 0.08496576583396515,
"volume": 635.5500885559422,
"volume_molar": 7.087726098730276,
"formula_full": "Li12 Mn6 F36",
"formula_reduced": "Li2MnF6",
"formula_anonymous": "AB2C6",
"energy": -300.13503544,
"energy_per_atom": -5.558056211851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.49503544,
"band_gap": 2.084,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0005095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.820000Z",
"spacegroup": 1
},
{
"id": "mp-1213069",
"created_at": "2022-09-04T14:46:58.230036Z",
"structure_string": "Fe6 Pb10 F38\n1.0\n-7.317765 7.317765 3.954724\n7.317765 -7.317765 3.954724\n7.317765 7.317765 -3.954724\nFe Pb F\n6 10 38\ndirect\n0.286452 0.108740 0.500000 Fe\n0.608740 0.786452 0.500000 Fe\n0.108740 0.608740 0.822287 Fe\n0.786452 0.286452 0.177713 Fe\n0.748797 0.748797 0.000000 Fe\n0.248797 0.248797 0.000000 Fe\n0.664900 0.963043 0.842638 Pb\n0.120406 0.822262 0.157362 Pb\n0.963043 0.120406 0.298143 Pb\n0.164900 0.322262 0.701857 Pb\n0.822262 0.664900 0.701857 Pb\n0.620406 0.463043 0.298143 Pb\n0.463043 0.164900 0.842638 Pb\n0.322262 0.620406 0.157362 Pb\n0.289652 0.789652 0.500000 Pb\n0.789652 0.289652 0.500000 Pb\n0.463768 0.108651 0.500000 F\n0.608651 0.963768 0.500000 F\n0.108651 0.608651 0.644882 F\n0.963768 0.463768 0.355118 F\n0.718965 0.090956 0.243344 F\n0.847612 0.475621 0.756656 F\n0.090956 0.847612 0.371991 F\n0.218965 0.975621 0.628009 F\n0.475621 0.718965 0.628009 F\n0.347612 0.590956 0.371991 F\n0.590956 0.218965 0.243344 F\n0.975621 0.347612 0.756656 F\n0.629716 0.628854 0.500000 F\n0.128854 0.129716 0.500000 F\n0.628854 0.128854 0.999138 F\n0.129716 0.629716 0.000862 F\n0.786543 0.516727 0.500000 F\n0.016727 0.286543 0.500000 F\n0.516727 0.016727 0.730184 F\n0.286543 0.786543 0.269816 F\n0.002955 0.002955 0.000000 F\n0.502955 0.502955 0.000000 F\n0.703105 0.879884 0.061116 F\n0.818768 0.641989 0.938884 F\n0.879884 0.818768 0.176779 F\n0.203105 0.141989 0.823221 F\n0.641989 0.703105 0.823221 F\n0.318768 0.379884 0.176779 F\n0.379884 0.203105 0.061116 F\n0.141989 0.318768 0.938884 F\n0.352720 0.705743 0.856996 F\n0.848746 0.495724 0.143004 F\n0.705743 0.848746 0.353022 F\n0.852720 0.995724 0.646978 F\n0.495724 0.352720 0.646978 F\n0.348746 0.205743 0.353022 F\n0.205743 0.852720 0.856996 F\n0.995724 0.348746 0.143004 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"Pb",
"F"
],
"chemical_system": "F-Fe-Pb",
"density": 6.1337047399751485,
"density_atomic": 0.06374713512158764,
"volume": 847.0968914446663,
"volume_molar": 9.446919847478185,
"formula_full": "Fe6 Pb10 F38",
"formula_reduced": "Fe3Pb5F19",
"formula_anonymous": "A3B5C19",
"energy": -304.91485918,
"energy_per_atom": -5.6465714662962965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.82285918,
"band_gap": 2.9969,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0019272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.621000Z",
"spacegroup": 108
},
{
"id": "mp-849523",
"created_at": "2022-09-04T14:47:02.960767Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.164126 0.000000 0.000000\n-0.917273 5.421768 0.000000\n-2.387124 -2.055295 19.567958\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.802680 0.450472 0.940492 Li\n0.470751 0.114367 0.273968 Li\n0.865189 0.211841 0.392055 Li\n0.139319 0.787989 0.610695 Li\n0.525551 0.885074 0.724391 Li\n0.194635 0.550638 0.059083 Li\n0.162075 0.169701 0.832954 Mn\n0.333026 0.337456 0.666856 Mn\n0.832430 0.832998 0.166439 Mn\n0.998454 0.999976 0.999791 V\n0.504883 0.497018 0.500923 V\n0.670399 0.663295 0.332778 V\n0.737433 0.046524 0.588477 P\n0.073558 0.377561 0.255688 P\n0.592830 0.287442 0.077563 P\n0.402904 0.713475 0.921814 P\n0.925674 0.629637 0.745056 P\n0.269090 0.944820 0.411588 P\n0.750336 0.045200 0.886157 H\n0.579988 0.292530 0.778271 H\n0.086652 0.382028 0.556169 H\n0.915622 0.611882 0.446265 H\n0.417893 0.710751 0.218957 H\n0.247338 0.956261 0.113665 H\n0.490334 0.019558 0.625492 O\n0.930747 0.135145 0.907491 O\n0.992195 0.106548 0.642628 O\n0.398444 0.202205 0.757343 O\n0.085524 0.114488 0.221387 O\n0.254840 0.201654 0.448690 O\n0.578701 0.090035 0.127924 O\n0.743223 0.253889 0.539958 O\n0.413576 0.450100 0.887267 O\n0.912786 0.428936 0.794661 O\n0.267362 0.469563 0.576765 O\n0.673692 0.571379 0.689572 O\n0.341748 0.233912 0.022961 O\n0.842839 0.297525 0.039637 O\n0.823000 0.365505 0.293429 O\n0.173986 0.652610 0.708196 O\n0.154534 0.702353 0.960318 O\n0.655359 0.764874 0.975863 O\n0.323304 0.430215 0.310653 O\n0.735139 0.528579 0.425276 O\n0.086568 0.575607 0.205494 O\n0.580569 0.550428 0.111591 O\n0.264778 0.738765 0.460220 O\n0.416049 0.912740 0.871971 O\n0.761413 0.792923 0.550675 O\n0.903998 0.889248 0.780801 O\n0.599373 0.799567 0.240024 O\n0.015392 0.893154 0.358472 O\n0.066004 0.866925 0.092580 O\n0.515810 0.962633 0.372562 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.125291708259156,
"density_atomic": 0.09856222346782194,
"volume": 547.8772505333103,
"volume_molar": 6.109988744284037,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.35775827,
"energy_per_atom": -7.358477004999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.64375827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.233000Z",
"spacegroup": 1
},
{
"id": "mp-887528",
"created_at": "2022-09-04T14:47:05.946005Z",
"structure_string": "Na16 Co10 O28\n1.0\n10.322116 0.000000 0.000000\n-1.899037 8.042410 0.000000\n-2.012630 -3.811441 7.286590\nNa Co O\n16 10 28\ndirect\n0.666069 0.012144 0.441971 Na\n0.000000 0.000000 0.000000 Na\n0.647754 0.156611 0.151208 Na\n0.364594 0.160365 0.295939 Na\n0.015342 0.107379 0.372672 Na\n0.416385 0.297162 0.709121 Na\n0.474450 0.382090 0.103519 Na\n0.123935 0.432102 0.560612 Na\n0.500000 0.500000 0.500000 Na\n0.876065 0.567898 0.439388 Na\n0.525550 0.617910 0.896481 Na\n0.583615 0.702838 0.290879 Na\n0.984658 0.892621 0.627328 Na\n0.635406 0.839635 0.704061 Na\n0.352246 0.843389 0.848792 Na\n0.333931 0.987856 0.558029 Na\n0.747636 0.170813 0.862952 Co\n0.066445 0.225821 0.794374 Co\n0.765564 0.338922 0.609999 Co\n0.105302 0.333248 0.169233 Co\n0.836444 0.471298 0.033806 Co\n0.163556 0.528702 0.966194 Co\n0.894698 0.666752 0.830767 Co\n0.234436 0.661078 0.390001 Co\n0.933555 0.774179 0.205626 Co\n0.252364 0.829187 0.137048 Co\n0.567764 0.022816 0.837020 O\n0.856570 0.064745 0.749908 O\n0.603917 0.190382 0.628681 O\n0.911018 0.240356 0.566376 O\n0.167873 0.125330 0.693656 O\n0.900800 0.181965 0.104703 O\n0.661535 0.308240 0.978962 O\n0.962512 0.352158 0.927335 O\n0.642952 0.349664 0.390898 O\n0.196698 0.228503 0.041114 O\n0.234775 0.311288 0.392909 O\n0.989393 0.528488 0.737020 O\n0.713352 0.483821 0.790832 O\n0.254578 0.409804 0.853283 O\n0.745422 0.590196 0.146717 O\n0.286648 0.516179 0.209168 O\n0.010607 0.471512 0.262980 O\n0.765225 0.688712 0.607091 O\n0.803302 0.771497 0.958886 O\n0.357048 0.650336 0.609102 O\n0.037488 0.647842 0.072665 O\n0.338465 0.691760 0.021038 O\n0.099200 0.818035 0.895297 O\n0.832127 0.874670 0.306344 O\n0.088982 0.759644 0.433624 O\n0.396083 0.809618 0.371319 O\n0.143430 0.935255 0.250092 O\n0.432236 0.977184 0.162980 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 3.8573847360045757,
"density_atomic": 0.08927183902708659,
"volume": 604.8940022801086,
"volume_molar": 6.745845975204768,
"formula_full": "Na16 Co10 O28",
"formula_reduced": "Na8Co5O14",
"formula_anonymous": "A5B8C14",
"energy": -267.35179838,
"energy_per_atom": -4.950959229259259,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.73579838000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0036669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.757000Z",
"spacegroup": 2
},
{
"id": "mp-555095",
"created_at": "2022-09-04T14:47:06.704929Z",
"structure_string": "Ba10 Re6 N2 O36\n1.0\n5.733603 -9.930892 0.000000\n5.733603 9.930892 0.000000\n0.000000 0.000000 7.814350\nBa Re N O\n10 6 2 36\ndirect\n0.279269 0.279269 0.252137 Ba\n0.000000 0.720731 0.252137 Ba\n0.666667 0.333333 0.503271 Ba\n0.720731 0.000000 0.252137 Ba\n0.000000 0.279269 0.752137 Ba\n0.333333 0.666667 0.503271 Ba\n0.666667 0.333333 0.003271 Ba\n0.279269 0.000000 0.752137 Ba\n0.333333 0.666667 0.003271 Ba\n0.720731 0.720731 0.752137 Ba\n0.395628 0.395628 0.802355 Re\n0.000000 0.395628 0.302355 Re\n0.395628 0.000000 0.302355 Re\n0.604372 0.000000 0.802355 Re\n0.000000 0.604372 0.802355 Re\n0.604372 0.604372 0.302355 Re\n0.000000 0.000000 0.438769 N\n0.000000 0.000000 0.938769 N\n0.695091 0.000000 0.620064 O\n0.449603 0.872384 0.261037 O\n0.870976 0.268072 0.444262 O\n0.397096 0.268072 0.944262 O\n0.889494 0.889494 0.436742 O\n0.422781 0.550397 0.261037 O\n0.000000 0.889494 0.936742 O\n0.000000 0.110506 0.436742 O\n0.577219 0.127616 0.261037 O\n0.731928 0.129024 0.944262 O\n0.872384 0.422781 0.761037 O\n0.449603 0.577219 0.761037 O\n0.695091 0.695091 0.120064 O\n0.127616 0.577219 0.261037 O\n0.000000 0.695091 0.620064 O\n0.129024 0.731928 0.944262 O\n0.889494 0.000000 0.936742 O\n0.872384 0.449603 0.261037 O\n0.127616 0.550397 0.761037 O\n0.268072 0.397096 0.944262 O\n0.268072 0.870976 0.444262 O\n0.129024 0.397096 0.444262 O\n0.304909 0.000000 0.120064 O\n0.397096 0.129024 0.444262 O\n0.602904 0.731928 0.444262 O\n0.422781 0.872384 0.761037 O\n0.110506 0.000000 0.436742 O\n0.577219 0.449603 0.761037 O\n0.602904 0.870976 0.944262 O\n0.550397 0.422781 0.261037 O\n0.110506 0.110506 0.936742 O\n0.000000 0.304909 0.120064 O\n0.550397 0.127616 0.761037 O\n0.731928 0.602904 0.444262 O\n0.870976 0.602904 0.944262 O\n0.304909 0.304909 0.620064 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"Re",
"N",
"O"
],
"chemical_system": "Ba-N-O-Re",
"density": 5.774327147639443,
"density_atomic": 0.06068132112253734,
"volume": 889.8949297915688,
"volume_molar": 9.924208386694712,
"formula_full": "Ba10 Re6 N2 O36",
"formula_reduced": "Ba5Re3NO18",
"formula_anonymous": "AB3C5D18",
"energy": -426.87612323,
"energy_per_atom": -7.905113393148149,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.14412323,
"band_gap": 2.3,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.796000Z",
"spacegroup": 185
},
{
"id": "mp-1204818",
"created_at": "2022-09-04T14:47:14.619266Z",
"structure_string": "K8 Th2 S8 O36\n1.0\n-9.934951 0.000000 0.000000\n0.876140 9.898362 0.000000\n-0.077560 -4.773757 -9.086210\nK Th S O\n8 2 8 36\ndirect\n0.365155 0.504068 0.235278 K\n0.634845 0.495932 0.764722 K\n0.792926 0.977965 0.818217 K\n0.207074 0.022035 0.181783 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.351484 0.780728 0.752620 K\n0.648516 0.219272 0.247380 K\n0.840441 0.723130 0.258371 Th\n0.159559 0.276870 0.741629 Th\n0.824047 0.137748 0.530363 S\n0.175953 0.862252 0.469637 S\n0.008479 0.664258 0.885065 S\n0.991521 0.335742 0.114935 S\n0.688096 0.641684 0.487486 S\n0.311904 0.358316 0.512514 S\n0.439281 0.168664 0.924851 S\n0.560719 0.831336 0.075149 S\n0.775371 0.970174 0.443679 O\n0.224629 0.029826 0.556321 O\n0.946098 0.149280 0.625128 O\n0.053902 0.850720 0.374872 O\n0.715834 0.215339 0.626615 O\n0.284166 0.784661 0.373385 O\n0.865721 0.200780 0.430627 O\n0.134279 0.799220 0.569373 O\n0.970606 0.674163 0.035311 O\n0.029394 0.325837 0.964689 O\n0.049397 0.504405 0.795495 O\n0.950603 0.495595 0.204505 O\n0.889733 0.681289 0.812972 O\n0.110267 0.318711 0.187028 O\n0.123326 0.776773 0.910003 O\n0.876674 0.223227 0.089997 O\n0.695098 0.496967 0.492990 O\n0.304902 0.503033 0.507010 O\n0.604790 0.746611 0.601398 O\n0.395210 0.253389 0.398602 O\n0.830871 0.717104 0.498632 O\n0.169129 0.282896 0.501368 O\n0.637500 0.611769 0.335310 O\n0.362500 0.388231 0.664690 O\n0.647994 0.747565 0.134997 O\n0.352006 0.252435 0.865003 O\n0.488887 0.934988 0.204473 O\n0.511113 0.065012 0.795527 O\n0.470114 0.714057 0.956997 O\n0.529886 0.285943 0.043003 O\n0.653889 0.916069 0.020579 O\n0.346111 0.083931 0.979421 O\n0.735339 0.523067 0.028413 O\n0.264661 0.476933 0.971587 O\n0.928800 0.916245 0.185425 O\n0.071200 0.083755 0.814575 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"K",
"Th",
"S",
"O"
],
"chemical_system": "K-O-S-Th",
"density": 2.99082303256881,
"density_atomic": 0.06043408174821347,
"volume": 893.5355421627851,
"volume_molar": 9.964808905494827,
"formula_full": "K8 Th2 S8 O36",
"formula_reduced": "K4Th(S2O9)2",
"formula_anonymous": "AB4C4D18",
"energy": -349.74376295,
"energy_per_atom": -6.476736350925926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.01176295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0021768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.449000Z",
"spacegroup": 2
}
]
}