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=formation_energy_per_atom&page=12147",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12145",
"results": [
{
"id": "mp-1209078",
"created_at": "2022-09-04T14:44:20.165698Z",
"structure_string": "Rb2 W2 Cl12\n1.0\n3.212273 6.099058 0.000000\n-3.212273 6.099058 0.000000\n0.000000 2.580086 12.114968\nRb W Cl\n2 2 12\ndirect\n0.881122 0.118878 0.750000 Rb\n0.118878 0.881122 0.250000 Rb\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.462899 0.698703 0.603462 Cl\n0.537101 0.301297 0.396538 Cl\n0.301297 0.537101 0.896538 Cl\n0.698703 0.462899 0.103462 Cl\n0.370527 0.201062 0.658572 Cl\n0.629473 0.798938 0.341428 Cl\n0.798938 0.629473 0.841428 Cl\n0.201062 0.370527 0.158572 Cl\n0.795061 0.893547 0.040337 Cl\n0.204939 0.106453 0.959663 Cl\n0.106453 0.204939 0.459663 Cl\n0.893547 0.795061 0.540337 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"W",
"Cl"
],
"chemical_system": "Cl-Rb-W",
"density": 3.372266586813332,
"density_atomic": 0.033704858242945085,
"volume": 474.7090133022302,
"volume_molar": 17.86727811341714,
"formula_full": "Rb2 W2 Cl12",
"formula_reduced": "RbWCl6",
"formula_anonymous": "ABC6",
"energy": -75.89047740999999,
"energy_per_atom": -4.743154838124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.52247741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.910000Z",
"spacegroup": 15
},
{
"id": "mp-1183762",
"created_at": "2022-09-04T14:44:20.285055Z",
"structure_string": "Ce2 Cd1 Pb1\n1.0\n0.000000 3.898570 3.898570\n3.898570 0.000000 3.898570\n3.898570 3.898570 0.000000\nCe Cd Pb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ce",
"Cd",
"Pb"
],
"chemical_system": "Cd-Ce-Pb",
"density": 8.405057471613663,
"density_atomic": 0.03375312487263444,
"volume": 118.50754604481156,
"volume_molar": 17.841728085100915,
"formula_full": "Ce2 Cd1 Pb1",
"formula_reduced": "Ce2CdPb",
"formula_anonymous": "ABC2",
"energy": -17.45590124,
"energy_per_atom": -4.36397531,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.45590124,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4733167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.288000Z",
"spacegroup": 225
},
{
"id": "mp-569661",
"created_at": "2022-09-04T14:44:20.333824Z",
"structure_string": "Yb1 In1 Cu4\n1.0\n0.000000 3.587526 3.587526\n3.587526 0.000000 3.587526\n3.587526 3.587526 0.000000\nYb In Cu\n1 1 4\ndirect\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 In\n0.374692 0.374692 0.374692 Cu\n0.374692 0.875924 0.374692 Cu\n0.374692 0.374692 0.875924 Cu\n0.875924 0.374692 0.374692 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Yb",
"In",
"Cu"
],
"chemical_system": "Cu-In-Yb",
"density": 9.746908052366662,
"density_atomic": 0.06497347322135259,
"volume": 92.34537885267594,
"volume_molar": 9.268614499772363,
"formula_full": "Yb1 In1 Cu4",
"formula_reduced": "YbInCu4",
"formula_anonymous": "ABC4",
"energy": -22.36904232,
"energy_per_atom": -3.7281737199999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.36904232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.513000Z",
"spacegroup": 216
},
{
"id": "mp-1207530",
"created_at": "2022-09-04T14:44:20.344961Z",
"structure_string": "Zn22 B16 Rh36\n1.0\n17.899619 0.000000 0.000000\n0.000000 17.899619 0.000000\n0.000000 0.000000 2.882068\nZn B Rh\n22 16 36\ndirect\n0.032270 0.187574 0.000000 Zn\n0.967730 0.812426 0.000000 Zn\n0.187574 0.967730 0.000000 Zn\n0.532270 0.312426 0.000000 Zn\n0.812426 0.032270 0.000000 Zn\n0.467730 0.687574 0.000000 Zn\n0.687574 0.532270 0.000000 Zn\n0.312426 0.467730 0.000000 Zn\n0.208924 0.708924 0.000000 Zn\n0.791076 0.291076 0.000000 Zn\n0.708924 0.791076 0.000000 Zn\n0.291076 0.208924 0.000000 Zn\n0.668591 0.168591 0.000000 Zn\n0.331409 0.831409 0.000000 Zn\n0.168591 0.331409 0.000000 Zn\n0.831409 0.668591 0.000000 Zn\n0.550499 0.050499 0.000000 Zn\n0.449501 0.949501 0.000000 Zn\n0.050499 0.449501 0.000000 Zn\n0.949501 0.550499 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.166506 0.123806 0.000000 B\n0.833494 0.876194 0.000000 B\n0.123806 0.833494 0.000000 B\n0.666506 0.376194 0.000000 B\n0.876194 0.166506 0.000000 B\n0.333494 0.623806 0.000000 B\n0.623806 0.666506 0.000000 B\n0.376194 0.333494 0.000000 B\n0.334386 0.038932 0.000000 B\n0.665614 0.961068 0.000000 B\n0.038932 0.665614 0.000000 B\n0.834386 0.461068 0.000000 B\n0.961068 0.334386 0.000000 B\n0.165614 0.538932 0.000000 B\n0.538932 0.834386 0.000000 B\n0.461068 0.165614 0.000000 B\n0.255883 0.087703 0.500000 Rh\n0.744117 0.912297 0.500000 Rh\n0.087703 0.744117 0.500000 Rh\n0.755883 0.412297 0.500000 Rh\n0.912297 0.255883 0.500000 Rh\n0.244117 0.587703 0.500000 Rh\n0.587703 0.755883 0.500000 Rh\n0.412297 0.244117 0.500000 Rh\n0.047632 0.325494 0.500000 Rh\n0.952368 0.674506 0.500000 Rh\n0.325494 0.952368 0.500000 Rh\n0.547632 0.174506 0.500000 Rh\n0.674506 0.047632 0.500000 Rh\n0.452368 0.825494 0.500000 Rh\n0.825494 0.547632 0.500000 Rh\n0.174506 0.452368 0.500000 Rh\n0.099469 0.067801 0.500000 Rh\n0.900531 0.932199 0.500000 Rh\n0.067801 0.900531 0.500000 Rh\n0.599469 0.432199 0.500000 Rh\n0.932199 0.099469 0.500000 Rh\n0.400531 0.567801 0.500000 Rh\n0.567801 0.599469 0.500000 Rh\n0.432199 0.400531 0.500000 Rh\n0.082131 0.582131 0.500000 Rh\n0.917869 0.417869 0.500000 Rh\n0.582131 0.917869 0.500000 Rh\n0.417869 0.082131 0.500000 Rh\n0.161089 0.211252 0.500000 Rh\n0.838911 0.788748 0.500000 Rh\n0.211252 0.838911 0.500000 Rh\n0.661089 0.288748 0.500000 Rh\n0.788748 0.161089 0.500000 Rh\n0.338911 0.711252 0.500000 Rh\n0.711252 0.661089 0.500000 Rh\n0.288748 0.338911 0.500000 Rh\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Zn",
"B",
"Rh"
],
"chemical_system": "B-Rh-Zn",
"density": 9.560684786440138,
"density_atomic": 0.08013826254720938,
"volume": 923.4040974672575,
"volume_molar": 7.514688450417007,
"formula_full": "Zn22 B16 Rh36",
"formula_reduced": "Zn11(B4Rh9)2",
"formula_anonymous": "A8B11C18",
"energy": -431.20207481,
"energy_per_atom": -5.827055065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.20207481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.695000Z",
"spacegroup": 127
},
{
"id": "mp-626271",
"created_at": "2022-09-04T14:44:20.349647Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.130501 0.000000 0.000000\n0.000144 6.407916 0.000000\n-0.068501 -0.416827 11.543447\nSr H O\n2 32 20\ndirect\n0.995683 0.997657 0.501746 Sr\n0.004755 0.998921 0.998568 Sr\n0.540709 0.961699 0.629013 H\n0.611713 0.728279 0.601462 H\n0.269913 0.191003 0.707858 H\n0.385314 0.280479 0.594649 H\n0.716139 0.390980 0.600180 H\n0.960591 0.446959 0.631240 H\n0.210177 0.743810 0.705920 H\n0.276219 0.609403 0.593037 H\n0.705913 0.118601 0.209456 H\n0.609251 0.267804 0.110611 H\n0.444405 0.958066 0.121786 H\n0.386108 0.720011 0.106408 H\n0.967935 0.598462 0.065997 H\n0.726468 0.611139 0.106622 H\n0.035023 0.387533 0.166656 H\n0.274749 0.387131 0.108016 H\n0.300194 0.100250 0.294565 H\n0.397340 0.270526 0.389769 H\n0.558957 0.950101 0.376644 H\n0.643366 0.720927 0.375827 H\n0.277282 0.607753 0.383950 H\n0.098425 0.696755 0.292964 H\n0.975536 0.400981 0.360972 H\n0.728181 0.374019 0.386799 H\n0.436581 0.948946 0.869002 H\n0.383144 0.714554 0.894880 H\n0.605532 0.269467 0.891665 H\n0.692462 0.110120 0.789925 H\n0.033160 0.383820 0.843043 H\n0.275602 0.376532 0.889618 H\n0.884388 0.681392 0.793770 H\n0.724296 0.605032 0.894157 H\n0.487430 0.493272 0.549883 O\n0.501894 0.491241 0.066225 O\n0.496363 0.485150 0.420293 O\n0.500859 0.491240 0.936124 O\n0.669289 0.867638 0.629941 O\n0.325431 0.147594 0.630376 O\n0.855931 0.330499 0.632148 O\n0.146453 0.685518 0.632923 O\n0.668513 0.123521 0.126601 O\n0.318992 0.860422 0.126259 O\n0.877791 0.671724 0.124084 O\n0.146545 0.297105 0.131390 O\n0.335283 0.119433 0.377217 O\n0.693012 0.865402 0.363795 O\n0.123000 0.665352 0.374615 O\n0.862517 0.292020 0.361453 O\n0.316004 0.845679 0.864034 O\n0.665487 0.122873 0.873614 O\n0.152497 0.285600 0.856517 O\n0.875354 0.663052 0.877476 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.9315613939476541,
"density_atomic": 0.11908182144643431,
"volume": 453.46971808195275,
"volume_molar": 5.057145319790808,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.56955029,
"energy_per_atom": -5.269806486851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.82955029,
"band_gap": 3.5407,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.030000Z",
"spacegroup": 1
},
{
"id": "mp-1221771",
"created_at": "2022-09-04T14:44:21.072681Z",
"structure_string": "Mn3 Cr3 B8\n1.0\n0.000000 0.000000 2.954557\n2.947570 0.000000 0.000000\n0.000000 12.933426 0.000000\nMn Cr B\n3 3 8\ndirect\n0.000000 0.000000 0.813977 Mn\n0.500000 0.000000 0.001017 Mn\n0.000000 0.500000 0.500521 Mn\n0.000000 0.000000 0.185821 Cr\n0.500000 0.500000 0.685932 Cr\n0.500000 0.500000 0.313850 Cr\n0.500000 0.000000 0.434149 B\n0.000000 0.500000 0.932743 B\n0.000000 0.500000 0.065558 B\n0.500000 0.000000 0.566822 B\n0.000000 0.000000 0.359990 B\n0.500000 0.500000 0.858161 B\n0.500000 0.500000 0.139845 B\n0.000000 0.000000 0.641614 B\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"B"
],
"chemical_system": "B-Cr-Mn",
"density": 6.004588157012717,
"density_atomic": 0.12429622890554301,
"volume": 112.63414926802874,
"volume_molar": 4.844990723392287,
"formula_full": "Mn3 Cr3 B8",
"formula_reduced": "Mn3Cr3B8",
"formula_anonymous": "A3B3C8",
"energy": -115.54075707,
"energy_per_atom": -8.252911219285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.54075707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.046184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.493000Z",
"spacegroup": 25
},
{
"id": "mp-1217032",
"created_at": "2022-09-04T14:44:20.149062Z",
"structure_string": "Ti1 Al1 V2\n1.0\n1.599088 -2.167678 0.000000\n1.599088 2.167678 0.000000\n0.000000 0.000000 8.595073\nTi Al V\n1 1 2\ndirect\n0.500000 0.500000 0.739029 Ti\n0.000000 0.000000 0.010639 Al\n0.000000 0.000000 0.490720 V\n0.500000 0.500000 0.259612 V\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Al",
"V"
],
"chemical_system": "Al-Ti-V",
"density": 4.9251159165536595,
"density_atomic": 0.06712948136819384,
"volume": 59.5863384979943,
"volume_molar": 8.970932945198216,
"formula_full": "Ti1 Al1 V2",
"formula_reduced": "TiAlV2",
"formula_anonymous": "ABC2",
"energy": -30.13786375,
"energy_per_atom": -7.5344659375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.13786375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0567121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.692000Z",
"spacegroup": 35
},
{
"id": "mp-772852",
"created_at": "2022-09-04T14:44:20.158708Z",
"structure_string": "Na12 Zn16 P16 H16 N4 O64\n1.0\n8.323088 0.000000 0.000000\n0.000000 10.490973 0.000000\n0.000000 0.000000 17.586826\nNa Zn P H N O\n12 16 16 16 4 64\ndirect\n0.000000 0.027648 0.250000 Na\n0.000000 0.972352 0.750000 Na\n0.012359 0.683857 0.496171 Na\n0.012359 0.316143 0.996171 Na\n0.487641 0.183857 0.496171 Na\n0.487641 0.816143 0.996171 Na\n0.500000 0.527648 0.250000 Na\n0.500000 0.472352 0.750000 Na\n0.512359 0.183857 0.003829 Na\n0.512359 0.816143 0.503829 Na\n0.987641 0.316143 0.503829 Na\n0.987641 0.683857 0.003829 Na\n0.173406 0.050641 0.425660 Zn\n0.173406 0.949359 0.925660 Zn\n0.196294 0.320250 0.162394 Zn\n0.196294 0.679750 0.662394 Zn\n0.303706 0.820250 0.162394 Zn\n0.303706 0.179750 0.662394 Zn\n0.326594 0.550641 0.425660 Zn\n0.326594 0.449359 0.925660 Zn\n0.673406 0.550641 0.074340 Zn\n0.673406 0.449359 0.574340 Zn\n0.696294 0.179750 0.837606 Zn\n0.696294 0.820250 0.337606 Zn\n0.803706 0.320250 0.337606 Zn\n0.803706 0.679750 0.837606 Zn\n0.826594 0.050641 0.074340 Zn\n0.826594 0.949359 0.574340 Zn\n0.205055 0.313890 0.342777 P\n0.205055 0.686110 0.842777 P\n0.211174 0.068946 0.080040 P\n0.211174 0.931054 0.580040 P\n0.288826 0.568946 0.080040 P\n0.288826 0.431054 0.580040 P\n0.294945 0.186110 0.842777 P\n0.294945 0.813890 0.342777 P\n0.705055 0.186110 0.657223 P\n0.705055 0.813890 0.157223 P\n0.711174 0.431054 0.919960 P\n0.711174 0.568946 0.419960 P\n0.788826 0.068946 0.419960 P\n0.788826 0.931054 0.919960 P\n0.794945 0.313890 0.157223 P\n0.794945 0.686110 0.657223 P\n0.024338 0.525586 0.296365 H\n0.024338 0.474414 0.796365 H\n0.100503 0.639588 0.239581 H\n0.100503 0.360412 0.739581 H\n0.399497 0.139588 0.239581 H\n0.399497 0.860412 0.739581 H\n0.475662 0.025586 0.296365 H\n0.475662 0.974414 0.796365 H\n0.524338 0.025586 0.203635 H\n0.524338 0.974414 0.703635 H\n0.600503 0.139588 0.260419 H\n0.600503 0.860412 0.760419 H\n0.899497 0.639588 0.260419 H\n0.899497 0.360412 0.760419 H\n0.975662 0.474414 0.703635 H\n0.975662 0.525586 0.203635 H\n0.000000 0.583094 0.250000 N\n0.000000 0.416906 0.750000 N\n0.500000 0.083094 0.250000 N\n0.500000 0.916906 0.750000 N\n0.031347 0.360802 0.361805 O\n0.031347 0.639198 0.861805 O\n0.043679 0.109740 0.050502 O\n0.043679 0.890260 0.550502 O\n0.186529 0.065192 0.838340 O\n0.186529 0.934808 0.338340 O\n0.191766 0.692359 0.098644 O\n0.191766 0.307641 0.598644 O\n0.194820 0.014208 0.652889 O\n0.194820 0.985792 0.152889 O\n0.196461 0.495712 0.016369 O\n0.196461 0.504288 0.516369 O\n0.208636 0.242964 0.264666 O\n0.208636 0.757036 0.764666 O\n0.231225 0.722441 0.405021 O\n0.231225 0.277559 0.905021 O\n0.268775 0.222441 0.405021 O\n0.268775 0.777559 0.905021 O\n0.291364 0.257036 0.764666 O\n0.291364 0.742964 0.264666 O\n0.303539 0.004288 0.516369 O\n0.303539 0.995712 0.016369 O\n0.305180 0.485792 0.152889 O\n0.305180 0.514208 0.652889 O\n0.308234 0.192359 0.098644 O\n0.308234 0.807641 0.598644 O\n0.313471 0.434808 0.338340 O\n0.313471 0.565192 0.838340 O\n0.456321 0.609740 0.050502 O\n0.456321 0.390260 0.550502 O\n0.468653 0.139198 0.861805 O\n0.468653 0.860802 0.361805 O\n0.531347 0.139198 0.638195 O\n0.531347 0.860802 0.138195 O\n0.543679 0.390260 0.949498 O\n0.543679 0.609740 0.449498 O\n0.686529 0.434808 0.161660 O\n0.686529 0.565192 0.661660 O\n0.691766 0.192359 0.401356 O\n0.691766 0.807641 0.901356 O\n0.694820 0.485792 0.347111 O\n0.694820 0.514208 0.847111 O\n0.696461 0.004288 0.983631 O\n0.696461 0.995712 0.483631 O\n0.708636 0.257036 0.735334 O\n0.708636 0.742964 0.235334 O\n0.731225 0.222441 0.094979 O\n0.731225 0.777559 0.594979 O\n0.768775 0.277559 0.594979 O\n0.768775 0.722441 0.094979 O\n0.791364 0.242964 0.235334 O\n0.791364 0.757036 0.735334 O\n0.803539 0.495712 0.483631 O\n0.803539 0.504288 0.983631 O\n0.805180 0.014208 0.847111 O\n0.805180 0.985792 0.347111 O\n0.808234 0.692359 0.401356 O\n0.808234 0.307641 0.901356 O\n0.813471 0.065192 0.661660 O\n0.813471 0.934808 0.161660 O\n0.956321 0.109740 0.449498 O\n0.956321 0.890260 0.949498 O\n0.968653 0.639198 0.638195 O\n0.968653 0.360802 0.138195 O\n",
"nsites": 128,
"nelements": 6,
"elements": [
"Na",
"Zn",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-Na-O-P-Zn",
"density": 3.151144646458369,
"density_atomic": 0.08335319417830815,
"volume": 1535.634012131364,
"volume_molar": 7.224847013202048,
"formula_full": "Na12 Zn16 P16 H16 N4 O64",
"formula_reduced": "Na3Zn4P4H4NO16",
"formula_anonymous": "AB3C4D4E4F16",
"energy": -806.8544067700001,
"energy_per_atom": -6.303550052890626,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -761.44240677,
"band_gap": 3.8467,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001421,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.811000Z",
"spacegroup": 60
},
{
"id": "mp-1213191",
"created_at": "2022-09-04T14:44:20.161014Z",
"structure_string": "Cs2 Ho2 W4 O16\n1.0\n5.345600 5.479161 0.000000\n-5.345600 5.479161 0.000000\n0.000000 4.868964 5.796342\nCs Ho W O\n2 2 4 16\ndirect\n0.197805 0.802195 0.750000 Cs\n0.802195 0.197805 0.250000 Cs\n0.776646 0.223354 0.750000 Ho\n0.223354 0.776646 0.250000 Ho\n0.698636 0.687290 0.782592 W\n0.301364 0.312710 0.217408 W\n0.312710 0.301364 0.717408 W\n0.687290 0.698636 0.282592 W\n0.620197 0.750329 0.564683 O\n0.379803 0.249671 0.435317 O\n0.249671 0.379803 0.935317 O\n0.750329 0.620197 0.064683 O\n0.371739 0.060750 0.876282 O\n0.628261 0.939250 0.123718 O\n0.939250 0.628261 0.623718 O\n0.060750 0.371739 0.376282 O\n0.590878 0.371336 0.963865 O\n0.409122 0.628664 0.036135 O\n0.628664 0.409122 0.536135 O\n0.371336 0.590878 0.463865 O\n0.780875 0.950953 0.700710 O\n0.219125 0.049047 0.299290 O\n0.049047 0.219125 0.799290 O\n0.950953 0.780875 0.200710 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"Ho",
"W",
"O"
],
"chemical_system": "Cs-Ho-O-W",
"density": 7.76135433801747,
"density_atomic": 0.07068328476822186,
"volume": 339.5427940099077,
"volume_molar": 8.519893748213955,
"formula_full": "Cs2 Ho2 W4 O16",
"formula_reduced": "CsHo(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -205.4683648,
"energy_per_atom": -8.561181866666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.7243648,
"band_gap": 3.4351000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.563000Z",
"spacegroup": 15
},
{
"id": "mp-1025461",
"created_at": "2022-09-04T14:44:20.175505Z",
"structure_string": "Pr2 Br2 O4\n1.0\n4.452782 0.000000 0.000000\n0.000000 5.174501 0.000000\n0.000000 1.924709 6.530251\nPr Br O\n2 2 4\ndirect\n0.250000 0.195079 0.654915 Pr\n0.750000 0.804921 0.345085 Pr\n0.250000 0.219968 0.098625 Br\n0.750000 0.780032 0.901375 Br\n0.250000 0.751398 0.546032 O\n0.750000 0.248602 0.453968 O\n0.250000 0.616727 0.377352 O\n0.750000 0.383273 0.622648 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Pr",
"Br",
"O"
],
"chemical_system": "Br-O-Pr",
"density": 5.580130193451454,
"density_atomic": 0.05316920957294863,
"volume": 150.4630229460893,
"volume_molar": 11.326368791955746,
"formula_full": "Pr2 Br2 O4",
"formula_reduced": "PrBrO2",
"formula_anonymous": "ABC2",
"energy": -51.37629533,
"energy_per_atom": -6.42203691625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.44829533,
"band_gap": 3.1552,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.69e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.513000Z",
"spacegroup": 11
},
{
"id": "mp-721268",
"created_at": "2022-09-04T14:44:20.176500Z",
"structure_string": "H24 S4 N8 O16\n1.0\n6.621953 0.000000 0.000000\n0.000000 8.243429 0.000000\n0.000000 0.000000 10.204092\nH S N O\n24 4 8 16\ndirect\n0.049402 0.860463 0.878192 H\n0.549402 0.639537 0.121808 H\n0.950598 0.360463 0.621808 H\n0.450598 0.139537 0.378192 H\n0.650773 0.965810 0.950678 H\n0.150773 0.534190 0.049322 H\n0.349227 0.465810 0.549322 H\n0.849227 0.034190 0.450678 H\n0.594397 0.025176 0.742341 H\n0.094397 0.474824 0.257659 H\n0.405603 0.525176 0.757659 H\n0.905603 0.974824 0.242341 H\n0.050797 0.200651 0.772811 H\n0.550797 0.299349 0.227189 H\n0.949203 0.700651 0.727189 H\n0.449203 0.799349 0.272811 H\n0.026525 0.268505 0.819293 H\n0.526525 0.231495 0.180707 H\n0.973475 0.768505 0.680707 H\n0.473475 0.731495 0.319293 H\n0.651104 0.231498 0.780307 H\n0.151104 0.268502 0.219693 H\n0.348896 0.731498 0.719693 H\n0.848896 0.768502 0.280307 H\n0.315726 0.078123 0.564863 S\n0.815726 0.421877 0.435137 S\n0.684274 0.578123 0.935137 S\n0.184274 0.921877 0.064863 S\n0.641622 0.112887 0.813180 N\n0.141622 0.387113 0.186820 N\n0.358378 0.612887 0.686820 N\n0.858378 0.887113 0.313180 N\n0.672457 0.089345 0.930681 N\n0.172457 0.410655 0.069319 N\n0.327543 0.589345 0.569319 N\n0.827543 0.910655 0.430681 N\n0.469295 0.958205 0.606143 O\n0.969295 0.541795 0.393857 O\n0.530705 0.458205 0.893857 O\n0.030705 0.041795 0.106143 O\n0.109448 0.024224 0.587788 O\n0.609448 0.475776 0.412212 O\n0.890552 0.524224 0.912212 O\n0.390552 0.975776 0.087788 O\n0.361611 0.241962 0.612610 O\n0.861611 0.258038 0.387390 O\n0.638389 0.741962 0.887390 O\n0.138389 0.758038 0.112610 O\n0.325113 0.086149 0.405979 O\n0.825113 0.413851 0.594021 O\n0.674887 0.586149 0.094021 O\n0.174887 0.913851 0.905979 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S",
"density": 1.5516613088105635,
"density_atomic": 0.09335444091290339,
"volume": 557.0168863044693,
"volume_molar": 6.4508347981200584,
"formula_full": "H24 S4 N8 O16",
"formula_reduced": "H6S(NO2)2",
"formula_anonymous": "AB2C4D6",
"energy": -285.38997902,
"energy_per_atom": -5.488268827307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.50997902,
"band_gap": 2.0645,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008754,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.306000Z",
"spacegroup": 19
},
{
"id": "mp-1203506",
"created_at": "2022-09-04T14:44:20.221131Z",
"structure_string": "Mg8 H72 Se8 O68\n1.0\n20.184332 0.000000 0.000000\n0.000000 7.287589 0.000000\n0.000000 2.284481 10.293795\nMg H Se O\n8 72 8 68\ndirect\n0.350314 0.738535 0.476861 Mg\n0.850314 0.761465 0.523139 Mg\n0.649686 0.261465 0.523139 Mg\n0.149686 0.238535 0.476861 Mg\n0.379248 0.755796 0.983911 Mg\n0.879248 0.744204 0.016089 Mg\n0.620752 0.244204 0.016089 Mg\n0.120752 0.255796 0.983911 Mg\n0.405567 0.044199 0.553428 H\n0.905567 0.455801 0.446572 H\n0.594433 0.955801 0.446572 H\n0.094433 0.544199 0.553428 H\n0.309944 0.443824 0.096191 H\n0.809944 0.056176 0.903809 H\n0.690056 0.556176 0.903809 H\n0.190056 0.943824 0.096191 H\n0.305612 0.071970 0.871890 H\n0.805612 0.428030 0.128110 H\n0.694388 0.928030 0.128110 H\n0.194388 0.571970 0.871890 H\n0.264661 0.889082 0.865992 H\n0.764661 0.610918 0.134008 H\n0.735339 0.110918 0.134008 H\n0.235339 0.389082 0.865992 H\n0.555428 0.937245 0.149870 H\n0.055428 0.562755 0.850130 H\n0.444572 0.062755 0.850130 H\n0.944572 0.437245 0.149870 H\n0.495033 0.612253 0.106497 H\n0.995033 0.887747 0.893503 H\n0.504967 0.387747 0.893503 H\n0.004967 0.112253 0.106497 H\n0.426812 0.354755 0.481718 H\n0.926812 0.145245 0.518282 H\n0.573188 0.645245 0.518282 H\n0.073188 0.854755 0.481718 H\n0.448942 0.230634 0.383004 H\n0.948942 0.269366 0.616996 H\n0.551058 0.769366 0.616996 H\n0.051058 0.730634 0.383004 H\n0.442999 0.443401 0.125445 H\n0.942999 0.056599 0.874555 H\n0.557001 0.556599 0.874555 H\n0.057001 0.943401 0.125445 H\n0.266544 0.519255 0.367977 H\n0.766544 0.980745 0.632023 H\n0.733456 0.480745 0.632023 H\n0.233456 0.019255 0.367977 H\n0.320955 0.584385 0.264713 H\n0.820955 0.915615 0.735287 H\n0.679045 0.415615 0.735287 H\n0.179045 0.084385 0.264713 H\n0.262636 0.622523 0.091066 H\n0.762636 0.877477 0.908934 H\n0.737364 0.377477 0.908934 H\n0.237364 0.122523 0.091066 H\n0.482232 0.747444 0.423853 H\n0.982232 0.752556 0.576147 H\n0.517768 0.252556 0.576147 H\n0.017768 0.247444 0.423853 H\n0.238285 0.768750 0.639257 H\n0.738285 0.731250 0.360743 H\n0.761715 0.231250 0.360743 H\n0.261715 0.268750 0.639257 H\n0.389916 0.885370 0.680867 H\n0.889916 0.614630 0.319133 H\n0.610084 0.114630 0.319133 H\n0.110084 0.385370 0.680867 H\n0.219032 0.649457 0.539345 H\n0.719032 0.850543 0.460655 H\n0.780968 0.350543 0.460655 H\n0.280968 0.149457 0.539345 H\n0.442554 0.763550 0.287670 H\n0.942554 0.736450 0.712330 H\n0.557446 0.236450 0.712330 H\n0.057446 0.263550 0.287670 H\n0.508479 0.113358 0.159383 H\n0.008479 0.386642 0.840617 H\n0.491521 0.886642 0.840617 H\n0.991521 0.613358 0.159383 H\n0.366366 0.078154 0.197282 Se\n0.866366 0.421846 0.802718 Se\n0.633634 0.921846 0.802718 Se\n0.133634 0.578154 0.197282 Se\n0.372131 0.432019 0.765911 Se\n0.872131 0.067981 0.234089 Se\n0.627869 0.567981 0.234089 Se\n0.127869 0.932019 0.765911 Se\n0.313953 0.214040 0.095638 O\n0.813953 0.285960 0.904362 O\n0.686047 0.785960 0.904362 O\n0.186047 0.714040 0.095638 O\n0.389733 0.507466 0.608163 O\n0.889733 0.992534 0.391837 O\n0.610267 0.492534 0.391837 O\n0.110267 0.007466 0.608163 O\n0.433103 0.206053 0.221289 O\n0.933103 0.293947 0.778711 O\n0.566897 0.793947 0.778711 O\n0.066897 0.706053 0.221289 O\n0.326973 0.993303 0.338163 O\n0.826973 0.506697 0.661837 O\n0.673027 0.006697 0.661837 O\n0.173027 0.493303 0.338163 O\n0.301309 0.305055 0.779797 O\n0.801309 0.194945 0.220203 O\n0.698691 0.694945 0.220203 O\n0.198691 0.805055 0.779797 O\n0.554131 0.076326 0.141885 O\n0.054131 0.423674 0.858115 O\n0.445869 0.923674 0.858115 O\n0.945869 0.576326 0.141885 O\n0.433697 0.295946 0.840020 O\n0.933698 0.204054 0.159980 O\n0.566303 0.704054 0.159980 O\n0.066303 0.795946 0.840020 O\n0.395028 0.899077 0.137498 O\n0.895028 0.600923 0.862502 O\n0.604972 0.100923 0.862502 O\n0.104972 0.399077 0.137498 O\n0.377333 0.931788 0.589772 O\n0.877333 0.568212 0.410228 O\n0.622667 0.068212 0.410228 O\n0.122667 0.431788 0.589772 O\n0.309838 0.579810 0.100307 O\n0.809838 0.920190 0.899693 O\n0.690162 0.420190 0.899693 O\n0.190162 0.079810 0.100307 O\n0.361084 0.618688 0.830140 O\n0.861084 0.881312 0.169860 O\n0.638916 0.381312 0.169860 O\n0.138916 0.118688 0.830140 O\n0.302128 0.935461 0.911046 O\n0.802128 0.564539 0.088954 O\n0.697872 0.064539 0.088954 O\n0.197872 0.435461 0.911046 O\n0.450253 0.575907 0.081240 O\n0.950253 0.924093 0.918760 O\n0.549747 0.424093 0.918760 O\n0.049747 0.075907 0.081240 O\n0.312336 0.566286 0.359625 O\n0.812336 0.933714 0.640375 O\n0.687664 0.433714 0.640375 O\n0.187664 0.066286 0.359625 O\n0.440005 0.722343 0.382899 O\n0.940005 0.777657 0.617101 O\n0.559995 0.277657 0.617101 O\n0.059995 0.222343 0.382899 O\n0.449426 0.237048 0.476294 O\n0.949426 0.262952 0.523706 O\n0.550574 0.762952 0.523706 O\n0.050574 0.737048 0.476294 O\n0.254826 0.727368 0.560751 O\n0.754826 0.772632 0.439249 O\n0.745174 0.272632 0.439249 O\n0.245174 0.227368 0.560751 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Mg",
"H",
"Se",
"O"
],
"chemical_system": "H-Mg-O-Se",
"density": 2.1786972423754616,
"density_atomic": 0.10302694701752069,
"volume": 1514.166968118261,
"volume_molar": 5.845209369327307,
"formula_full": "Mg8 H72 Se8 O68",
"formula_reduced": "Mg2H18Se2O17",
"formula_anonymous": "A2B2C17D18",
"energy": -849.24734975,
"energy_per_atom": -5.443893267628205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -802.53134975,
"band_gap": 3.9035,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.272000Z",
"spacegroup": 14
}
]
}