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=decomposes_to&page=12160",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12158",
"results": [
{
"id": "mp-532540",
"created_at": "2022-09-04T14:41:14.125132Z",
"structure_string": "Sr6 Ca12 V14 Bi2 O56\n1.0\n5.577749 9.646241 0.000000\n-5.577749 9.646241 0.000000\n0.000000 6.387017 12.903487\nSr Ca V Bi O\n6 12 14 2 56\ndirect\n0.554170 0.468965 0.020831 Sr\n0.955322 0.055545 0.019870 Sr\n0.970329 0.452809 0.016539 Sr\n0.055545 0.955322 0.519870 Sr\n0.452809 0.970329 0.516539 Sr\n0.468965 0.554170 0.520831 Sr\n0.501718 0.005103 0.998463 Ca\n0.566203 0.075994 0.201768 Ca\n0.568180 0.661887 0.200256 Ca\n0.158282 0.064372 0.200883 Ca\n0.661887 0.568180 0.700256 Ca\n0.064372 0.158282 0.700883 Ca\n0.075994 0.566203 0.701768 Ca\n0.005103 0.501718 0.498463 Ca\n0.945236 0.848682 0.296520 Ca\n0.349208 0.414769 0.296717 Ca\n0.848682 0.945236 0.796520 Ca\n0.414769 0.349208 0.796717 Ca\n0.769584 0.267932 0.194660 V\n0.692089 0.220760 0.896873 V\n0.719771 0.693007 0.896575 V\n0.192480 0.190292 0.896496 V\n0.779385 0.307419 0.595800 V\n0.808691 0.814731 0.598449 V\n0.693007 0.719771 0.396575 V\n0.315635 0.278443 0.597983 V\n0.190292 0.192480 0.396496 V\n0.220760 0.692089 0.396873 V\n0.814731 0.808691 0.098449 V\n0.278443 0.315635 0.097983 V\n0.307419 0.779385 0.095800 V\n0.267932 0.769584 0.694660 V\n0.908468 0.443630 0.292797 Bi\n0.443630 0.908468 0.792797 Bi\n0.601880 0.269765 0.230222 O\n0.772797 0.402818 0.229857 O\n0.900467 0.101000 0.229570 O\n0.665822 0.183183 0.029325 O\n0.684070 0.620133 0.028124 O\n0.812998 0.313387 0.060760 O\n0.618986 0.140777 0.865081 O\n0.640180 0.878265 0.867102 O\n0.644503 0.643562 0.839903 O\n0.605079 0.403278 0.855065 O\n0.121296 0.166496 0.028380 O\n0.873197 0.151205 0.843798 O\n0.901400 0.638266 0.853998 O\n0.604321 0.397232 0.660128 O\n0.130991 0.370690 0.843004 O\n0.621321 0.885850 0.641611 O\n0.144969 0.097465 0.854388 O\n0.377859 0.119377 0.865633 O\n0.854120 0.125145 0.639540 O\n0.898246 0.840220 0.659665 O\n0.620133 0.684070 0.528124 O\n0.875202 0.371955 0.620744 O\n0.870062 0.630184 0.626763 O\n0.130783 0.371666 0.627585 O\n0.783152 0.359601 0.466033 O\n0.859600 0.878762 0.469080 O\n0.643562 0.644503 0.339903 O\n0.341784 0.097719 0.659965 O\n0.638266 0.901400 0.353998 O\n0.383318 0.351966 0.639852 O\n0.166496 0.121296 0.528380 O\n0.183183 0.665822 0.529325 O\n0.878265 0.640180 0.367102 O\n0.119377 0.377859 0.365633 O\n0.140777 0.618986 0.365081 O\n0.377331 0.291809 0.468441 O\n0.151205 0.873197 0.343798 O\n0.097465 0.144969 0.354388 O\n0.630184 0.870062 0.126763 O\n0.840220 0.898246 0.159665 O\n0.370690 0.130991 0.343004 O\n0.885850 0.621321 0.141611 O\n0.403278 0.605079 0.355065 O\n0.097719 0.341784 0.159965 O\n0.125145 0.854120 0.139540 O\n0.878762 0.859600 0.969080 O\n0.351966 0.383318 0.139852 O\n0.397232 0.604321 0.160128 O\n0.371666 0.130783 0.127585 O\n0.371955 0.875202 0.120744 O\n0.291809 0.377331 0.968441 O\n0.359601 0.783152 0.966033 O\n0.101000 0.900467 0.729570 O\n0.269765 0.601880 0.730222 O\n0.402818 0.772797 0.729857 O\n0.313387 0.812998 0.560760 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"V",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Sr-V",
"density": 3.6280792101645747,
"density_atomic": 0.06481691401603348,
"volume": 1388.5264574264843,
"volume_molar": 9.29100197289604,
"formula_full": "Sr6 Ca12 V14 Bi2 O56",
"formula_reduced": "Sr3Ca6V7BiO28",
"formula_anonymous": "AB3C6D7E28",
"energy": -708.8103165,
"energy_per_atom": -7.875670183333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -646.5383165,
"band_gap": 3.6044,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.177000Z",
"spacegroup": 9
},
{
"id": "mp-1402363",
"created_at": "2022-09-04T14:41:14.130826Z",
"structure_string": "Mo2 N4\n1.0\n1.869004 5.364707 0.000000\n-1.869004 5.364707 0.000000\n0.000000 1.585762 3.873205\nMo N\n2 4\ndirect\n0.616846 0.616846 0.692157 Mo\n0.383154 0.383154 0.307843 Mo\n0.833405 0.833405 0.443470 N\n0.166595 0.166595 0.556530 N\n0.584995 0.584995 0.155088 N\n0.415005 0.415005 0.844912 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mo",
"N"
],
"chemical_system": "Mo-N",
"density": 5.300060403613052,
"density_atomic": 0.07724929642451991,
"volume": 77.67061031892484,
"volume_molar": 7.795722470927899,
"formula_full": "Mo2 N4",
"formula_reduced": "MoN2",
"formula_anonymous": "AB2",
"energy": -55.61970988,
"energy_per_atom": -9.269951646666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.17570988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.134000Z",
"spacegroup": 12
},
{
"id": "mp-6342",
"created_at": "2022-09-04T14:41:14.179453Z",
"structure_string": "Li2 Ca6 Ru2 O12\n1.0\n4.503648 -4.659082 0.000000\n4.503648 4.659082 0.000000\n-0.316232 0.000000 6.472240\nLi Ca Ru O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.894593 0.605407 0.250000 Ca\n0.605407 0.250000 0.894593 Ca\n0.750000 0.105407 0.394593 Ca\n0.394593 0.750000 0.105407 Ca\n0.105407 0.394593 0.750000 Ca\n0.250000 0.894593 0.605407 Ca\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.791546 0.450093 0.577068 O\n0.922932 0.049907 0.708454 O\n0.708454 0.922932 0.049907 O\n0.049907 0.708454 0.922932 O\n0.577068 0.791546 0.450093 O\n0.450093 0.577068 0.791546 O\n0.422932 0.208454 0.549907 O\n0.549907 0.422932 0.208454 O\n0.950093 0.291546 0.077068 O\n0.291546 0.077068 0.950093 O\n0.077068 0.950093 0.291546 O\n0.208454 0.549907 0.422932 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Ru",
"O"
],
"chemical_system": "Ca-Li-O-Ru",
"density": 3.964588865252454,
"density_atomic": 0.08099781037018322,
"volume": 271.61228062158335,
"volume_molar": 7.434942663853615,
"formula_full": "Li2 Ca6 Ru2 O12",
"formula_reduced": "LiCa3RuO6",
"formula_anonymous": "ABC3D6",
"energy": -151.6703561,
"energy_per_atom": -6.894107095454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.4263561,
"band_gap": 0.2957999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9915759,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.910000Z",
"spacegroup": 167
},
{
"id": "mp-758094",
"created_at": "2022-09-04T14:41:14.093970Z",
"structure_string": "Ce12 Y4 O30\n1.0\n5.453250 7.700367 0.000000\n-5.453250 7.700367 0.000000\n0.000000 7.696284 7.699846\nCe Y O\n12 4 30\ndirect\n0.248196 0.756808 0.744490 Ce\n0.267397 0.242601 0.482533 Ce\n0.750664 0.752463 0.000749 Ce\n0.504946 0.497993 0.996544 Ce\n0.248164 0.728912 0.257416 Ce\n0.497993 0.504946 0.496544 Ce\n0.728912 0.248164 0.757416 Ce\n0.495874 0.999030 0.750473 Ce\n0.999030 0.495874 0.250473 Ce\n0.242601 0.267397 0.982533 Ce\n0.752463 0.750664 0.500749 Ce\n0.756808 0.248196 0.244490 Ce\n0.981095 0.004486 0.519958 Y\n0.000431 0.526176 0.744676 Y\n0.526176 0.000431 0.244676 Y\n0.004486 0.981095 0.019958 Y\n0.251675 0.516280 0.738134 O\n0.235249 0.015668 0.748116 O\n0.485356 0.765117 0.249304 O\n0.004915 0.256520 0.973691 O\n0.256520 0.004915 0.473691 O\n0.256901 0.489419 0.243675 O\n0.474623 0.230373 0.015714 O\n0.230373 0.474623 0.515714 O\n0.993492 0.760431 0.756196 O\n0.777361 0.026891 0.974270 O\n0.026891 0.777361 0.474270 O\n0.516280 0.251675 0.238134 O\n0.002520 0.732426 0.259489 O\n0.249095 0.505108 0.992249 O\n0.732426 0.002520 0.759489 O\n0.507461 0.749576 0.500657 O\n0.749576 0.507461 0.000657 O\n0.250407 0.994291 0.026560 O\n0.498641 0.749598 0.751018 O\n0.994291 0.250407 0.526560 O\n0.015668 0.235249 0.248116 O\n0.497187 0.742709 0.001104 O\n0.742709 0.497187 0.501104 O\n0.765117 0.485356 0.749304 O\n0.489419 0.256901 0.743675 O\n0.741794 0.997653 0.509006 O\n0.997653 0.741794 0.009006 O\n0.760431 0.993492 0.256196 O\n0.505108 0.249095 0.492249 O\n0.749598 0.498641 0.251018 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Ce",
"Y",
"O"
],
"chemical_system": "Ce-O-Y",
"density": 6.463280396544033,
"density_atomic": 0.07113428402064431,
"volume": 646.6642721342364,
"volume_molar": 8.465876676641996,
"formula_full": "Ce12 Y4 O30",
"formula_reduced": "Ce6Y2O15",
"formula_anonymous": "A2B6C15",
"energy": -425.89865619,
"energy_per_atom": -9.258666438913043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.28865619,
"band_gap": 1.8196999999999992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005244,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.525000Z",
"spacegroup": 9
},
{
"id": "mp-2795",
"created_at": "2022-09-04T14:41:14.165958Z",
"structure_string": "Zr1 C1\n1.0\n0.000000 2.362170 2.362170\n2.362170 0.000000 2.362170\n2.362170 2.362170 0.000000\nZr C\n1 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zr",
"C"
],
"chemical_system": "C-Zr",
"density": 6.502964049523044,
"density_atomic": 0.07586938282763615,
"volume": 26.36109489046062,
"volume_molar": 7.937511200903533,
"formula_full": "Zr1 C1",
"formula_reduced": "ZrC",
"formula_anonymous": "AB",
"energy": -19.38444116,
"energy_per_atom": -9.69222058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.38444116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.09e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.724000Z",
"spacegroup": 225
},
{
"id": "mp-11085",
"created_at": "2022-09-04T14:41:14.173393Z",
"structure_string": "Yb4 Cd4 Au4\n1.0\n4.436195 0.000000 0.000000\n0.000000 7.229953 0.000000\n0.000000 0.000000 8.840482\nYb Cd Au\n4 4 4\ndirect\n0.750000 0.952804 0.681315 Yb\n0.250000 0.547196 0.181315 Yb\n0.750000 0.452804 0.818685 Yb\n0.250000 0.047196 0.318685 Yb\n0.250000 0.142711 0.943917 Cd\n0.250000 0.642711 0.556083 Cd\n0.750000 0.857289 0.056083 Cd\n0.750000 0.357289 0.443917 Cd\n0.250000 0.240991 0.631301 Au\n0.250000 0.740991 0.868699 Au\n0.750000 0.259009 0.131301 Au\n0.750000 0.759009 0.368699 Au\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Yb",
"Cd",
"Au"
],
"chemical_system": "Au-Cd-Yb",
"density": 11.300825225643052,
"density_atomic": 0.042321319501839885,
"volume": 283.5450345417115,
"volume_molar": 14.229567581743742,
"formula_full": "Yb4 Cd4 Au4",
"formula_reduced": "YbCdAu",
"formula_anonymous": "ABC",
"energy": -31.3696836,
"energy_per_atom": -2.6141403,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.3696836,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.29e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.240000Z",
"spacegroup": 62
},
{
"id": "mp-567770",
"created_at": "2022-09-04T14:41:14.213464Z",
"structure_string": "Zr4 Al6 C8\n1.0\n1.620097 -2.806091 0.000000\n1.620097 2.806091 0.000000\n0.000000 0.000000 26.902831\nZr Al C\n4 6 8\ndirect\n0.333333 0.666667 0.212106 Zr\n0.666667 0.333333 0.312381 Zr\n0.333333 0.666667 0.812381 Zr\n0.666667 0.333333 0.712106 Zr\n0.000000 0.000000 0.902777 Al\n0.000000 0.000000 0.123141 Al\n0.666667 0.333333 0.987376 Al\n0.000000 0.000000 0.402777 Al\n0.000000 0.000000 0.623141 Al\n0.333333 0.666667 0.487376 Al\n0.666667 0.333333 0.521880 C\n0.333333 0.666667 0.660689 C\n0.333333 0.666667 0.021880 C\n0.000000 0.000000 0.266238 C\n0.333333 0.666667 0.070614 C\n0.666667 0.333333 0.160689 C\n0.000000 0.000000 0.766238 C\n0.666667 0.333333 0.570614 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Al",
"C"
],
"chemical_system": "Al-C-Zr",
"density": 4.228402719368782,
"density_atomic": 0.07358711172412803,
"volume": 244.60805130496908,
"volume_molar": 8.183689533265698,
"formula_full": "Zr4 Al6 C8",
"formula_reduced": "Zr2Al3C4",
"formula_anonymous": "A2B3C4",
"energy": -131.64854927,
"energy_per_atom": -7.313808292777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.64854927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0137287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.111000Z",
"spacegroup": 186
},
{
"id": "mp-1199585",
"created_at": "2022-09-04T14:41:14.216187Z",
"structure_string": "La2 Mo2 I8 O30\n1.0\n14.380341 0.000000 0.000000\n0.000000 7.143934 0.000000\n0.000000 3.056021 6.567392\nLa Mo I O\n2 2 8 30\ndirect\n0.374363 0.927568 0.913232 La\n0.874363 0.072432 0.086768 La\n0.037123 0.592629 0.705531 Mo\n0.537123 0.407371 0.294469 Mo\n0.125186 0.764369 0.188421 I\n0.625186 0.235631 0.811579 I\n0.502548 0.843658 0.452279 I\n0.002548 0.156342 0.547721 I\n0.277295 0.527266 0.733747 I\n0.777295 0.472734 0.266253 I\n0.279171 0.243712 0.349751 I\n0.779171 0.756288 0.650249 I\n0.130829 0.765137 0.446752 O\n0.630829 0.234863 0.553248 O\n0.224778 0.931181 0.081126 O\n0.724778 0.068819 0.918874 O\n0.032559 0.954395 0.090228 O\n0.532559 0.045605 0.909772 O\n0.527290 0.573118 0.495444 O\n0.027290 0.426882 0.504556 O\n0.405307 0.904841 0.273671 O\n0.905307 0.095159 0.726329 O\n0.436026 0.765317 0.687125 O\n0.936026 0.234683 0.312875 O\n0.159594 0.407887 0.791125 O\n0.659594 0.592113 0.208875 O\n0.345401 0.292404 0.850099 O\n0.845401 0.707596 0.149901 O\n0.283034 0.604785 0.945894 O\n0.783034 0.395215 0.054106 O\n0.270871 0.478758 0.394750 O\n0.770871 0.521242 0.605250 O\n0.155962 0.253163 0.272970 O\n0.655962 0.746837 0.727030 O\n0.269876 0.038687 0.607073 O\n0.769876 0.961313 0.392927 O\n0.944038 0.771372 0.547669 O\n0.444038 0.228628 0.452331 O\n0.967958 0.396980 0.886272 O\n0.467958 0.603020 0.113728 O\n0.078090 0.742349 0.830074 O\n0.578090 0.257651 0.169926 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"La",
"Mo",
"I",
"O"
],
"chemical_system": "I-La-Mo-O",
"density": 4.836062614968921,
"density_atomic": 0.06225148739309876,
"volume": 674.6826744039556,
"volume_molar": 9.67389055617588,
"formula_full": "La2 Mo2 I8 O30",
"formula_reduced": "LaMoI4O15",
"formula_anonymous": "ABC4D15",
"energy": -250.15887157,
"energy_per_atom": -5.956163608809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.14487157,
"band_gap": 0.0365999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.007506,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.363000Z",
"spacegroup": 4
},
{
"id": "mp-1351134",
"created_at": "2022-09-04T14:41:14.224541Z",
"structure_string": "Ti16 Zn8 O32\n1.0\n2.979704 5.354736 0.000000\n-2.979704 5.354736 0.000000\n0.000000 3.829532 19.716288\nTi Zn O\n16 8 32\ndirect\n0.613148 0.136185 0.127485 Ti\n0.255725 0.255725 0.245102 Ti\n0.136185 0.613148 0.127485 Ti\n0.153454 0.153454 0.535011 Ti\n0.902775 0.362540 0.371211 Ti\n0.599347 0.599347 0.220727 Ti\n0.404428 0.404428 0.783893 Ti\n0.362540 0.902775 0.371211 Ti\n0.110971 0.637857 0.624867 Ti\n0.846738 0.846738 0.462567 Ti\n0.637857 0.110971 0.624867 Ti\n0.889871 0.347035 0.880733 Ti\n0.347035 0.889871 0.880733 Ti\n0.097751 0.097751 0.717440 Ti\n0.005361 0.005361 0.997065 Ti\n0.348375 0.348375 0.972760 Ti\n0.663067 0.663067 0.031796 Zn\n0.116343 0.116343 0.122718 Zn\n0.907290 0.907290 0.279733 Zn\n0.381278 0.381278 0.371870 Zn\n0.623129 0.623129 0.625381 Zn\n0.501872 0.501872 0.497955 Zn\n0.864038 0.864038 0.876698 Zn\n0.742397 0.742397 0.753560 Zn\n0.286918 0.808110 0.062473 O\n0.931469 0.931469 0.180225 O\n0.808110 0.286918 0.062473 O\n0.826768 0.826768 0.065385 O\n0.445165 0.445165 0.189715 O\n0.536533 0.071714 0.313019 O\n0.435854 0.949582 0.186182 O\n0.181590 0.181590 0.438464 O\n0.071714 0.536533 0.313019 O\n0.309106 0.309106 0.068021 O\n0.071730 0.071730 0.310239 O\n0.949582 0.435854 0.186182 O\n0.796063 0.315142 0.565283 O\n0.687712 0.687712 0.432752 O\n0.690958 0.202383 0.433192 O\n0.431641 0.431641 0.687582 O\n0.315142 0.796063 0.565283 O\n0.568742 0.568742 0.316555 O\n0.312946 0.312946 0.565963 O\n0.202383 0.690958 0.433192 O\n0.941237 0.941237 0.685500 O\n0.052857 0.554752 0.814542 O\n0.935956 0.452753 0.685040 O\n0.680014 0.680014 0.929612 O\n0.554752 0.052857 0.814542 O\n0.818375 0.818375 0.559267 O\n0.558509 0.558509 0.816779 O\n0.452753 0.935956 0.685040 O\n0.194758 0.194758 0.942330 O\n0.180210 0.697137 0.937438 O\n0.062288 0.062288 0.814402 O\n0.697137 0.180210 0.937438 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 4.753643039488049,
"density_atomic": 0.08900649310492612,
"volume": 629.1675814480624,
"volume_molar": 6.765956673408922,
"formula_full": "Ti16 Zn8 O32",
"formula_reduced": "Ti2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -450.08005036,
"energy_per_atom": -8.037143756428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.09605036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3424103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.219000Z",
"spacegroup": 8
},
{
"id": "mp-1020015",
"created_at": "2022-09-04T14:41:14.230583Z",
"structure_string": "Li16 B24 P8 O64\n1.0\n8.785697 0.000000 0.000000\n-0.014049 10.842283 0.000000\n-0.134342 -0.163457 13.075156\nLi B P O\n16 24 8 64\ndirect\n0.879986 0.654755 0.285625 Li\n0.120014 0.345245 0.714375 Li\n0.864925 0.227657 0.736476 Li\n0.135075 0.772343 0.263524 Li\n0.782155 0.722322 0.961172 Li\n0.217845 0.277678 0.038828 Li\n0.744708 0.456105 0.670977 Li\n0.255292 0.543895 0.329023 Li\n0.740164 0.940375 0.172678 Li\n0.259836 0.059625 0.827322 Li\n0.636654 0.457947 0.990503 Li\n0.363346 0.542053 0.009497 Li\n0.564377 0.958233 0.585545 Li\n0.435623 0.041767 0.414455 Li\n0.237201 0.830227 0.603882 Li\n0.762799 0.169773 0.396118 Li\n0.951602 0.673230 0.606300 B\n0.048398 0.326770 0.393700 B\n0.881006 0.889662 0.574032 B\n0.118994 0.110338 0.425968 B\n0.809665 0.988486 0.854977 B\n0.190335 0.011514 0.145023 B\n0.799529 0.445249 0.386469 B\n0.200471 0.554751 0.613531 B\n0.698679 0.739504 0.647939 B\n0.301321 0.260496 0.352061 B\n0.606415 0.605011 0.352487 B\n0.393585 0.394989 0.647513 B\n0.553511 0.913849 0.878755 B\n0.446489 0.086151 0.121245 B\n0.456071 0.617914 0.660205 B\n0.543929 0.382086 0.339795 B\n0.409390 0.884960 0.207493 B\n0.590610 0.115040 0.792507 B\n0.310022 0.803659 0.923014 B\n0.689978 0.196341 0.076986 B\n0.092548 0.659344 0.943078 B\n0.907452 0.340656 0.056922 B\n0.053042 0.879776 0.899124 B\n0.946958 0.120224 0.100876 B\n0.921997 0.470737 0.872574 P\n0.078003 0.529263 0.127426 P\n0.901568 0.934223 0.363346 P\n0.098432 0.065777 0.636654 P\n0.408643 0.792094 0.406864 P\n0.591357 0.207906 0.593136 P\n0.408178 0.307811 0.856566 P\n0.591822 0.692189 0.143434 P\n0.996527 0.790124 0.586444 O\n0.003473 0.209876 0.413556 O\n0.996481 0.764950 0.910583 O\n0.003519 0.235050 0.089417 O\n0.964188 0.979709 0.873950 O\n0.035812 0.020291 0.126050 O\n0.957403 0.365909 0.952048 O\n0.042597 0.634091 0.047952 O\n0.951495 0.424891 0.399666 O\n0.048505 0.575109 0.600334 O\n0.937556 0.007375 0.611604 O\n0.062444 0.992625 0.388396 O\n0.932397 0.819907 0.298895 O\n0.067603 0.180093 0.701105 O\n0.930967 0.444596 0.128707 O\n0.069033 0.555404 0.871293 O\n0.915040 0.406773 0.767450 O\n0.084960 0.593227 0.232550 O\n0.827028 0.897788 0.467800 O\n0.172972 0.102212 0.532200 O\n0.802251 0.643280 0.635087 O\n0.197749 0.356720 0.364913 O\n0.782022 0.544675 0.902539 O\n0.217978 0.455325 0.097461 O\n0.754838 0.092098 0.810185 O\n0.245162 0.907902 0.189815 O\n0.751431 0.563283 0.398087 O\n0.248569 0.436717 0.601913 O\n0.740275 0.858679 0.632870 O\n0.259725 0.141321 0.367130 O\n0.733531 0.281587 0.619919 O\n0.266469 0.718413 0.380081 O\n0.711839 0.777127 0.099602 O\n0.288161 0.222873 0.900398 O\n0.710978 0.894417 0.885212 O\n0.289022 0.105583 0.114788 O\n0.656009 0.652151 0.252214 O\n0.343991 0.347849 0.747786 O\n0.562786 0.237695 0.834975 O\n0.437214 0.762305 0.165025 O\n0.550809 0.717381 0.676544 O\n0.449191 0.282619 0.323456 O\n0.547565 0.702078 0.419660 O\n0.452435 0.297922 0.580340 O\n0.505023 0.498737 0.659531 O\n0.494977 0.501263 0.340469 O\n0.504962 0.981123 0.161521 O\n0.495038 0.018877 0.838479 O\n0.464690 0.820446 0.915526 O\n0.535310 0.179554 0.084474 O\n0.445964 0.889769 0.319933 O\n0.554036 0.110231 0.680067 O\n0.448048 0.419664 0.921076 O\n0.551952 0.580337 0.078924 O\n0.402558 0.873710 0.503350 O\n0.597442 0.126290 0.496650 O\n0.302151 0.648999 0.642403 O\n0.697849 0.351001 0.357597 O\n0.256516 0.688845 0.941766 O\n0.743484 0.311155 0.058234 O\n0.209732 0.903347 0.910148 O\n0.790268 0.096653 0.089852 O\n0.204467 0.975047 0.689970 O\n0.795533 0.024953 0.310030 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"B",
"P",
"O"
],
"chemical_system": "B-Li-O-P",
"density": 2.1895268042917855,
"density_atomic": 0.08992370317225608,
"volume": 1245.5003080272952,
"volume_molar": 6.696944796039045,
"formula_full": "Li16 B24 P8 O64",
"formula_reduced": "Li2B3PO8",
"formula_anonymous": "AB2C3D8",
"energy": -864.2202962,
"energy_per_atom": -7.716252644642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -820.2522962,
"band_gap": 5.4366,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.631000Z",
"spacegroup": 2
},
{
"id": "mp-1078008",
"created_at": "2022-09-04T14:41:14.262202Z",
"structure_string": "Ca1 Ni5 H1\n1.0\n2.502006 -4.259001 0.000000\n2.502006 4.259001 0.000000\n0.000000 0.000000 3.945410\nCa Ni H\n1 5 1\ndirect\n0.997755 0.002245 0.000000 Ca\n0.339016 0.660984 0.000000 Ni\n0.662413 0.337587 0.000000 Ni\n0.496455 0.503545 0.500000 Ni\n0.504361 0.007299 0.500000 Ni\n0.992701 0.495639 0.500000 Ni\n0.143326 0.856674 0.500000 H\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"H"
],
"chemical_system": "Ca-H-Ni",
"density": 6.606869409254161,
"density_atomic": 0.08324915125675303,
"volume": 84.08494133965326,
"volume_molar": 7.233876464910499,
"formula_full": "Ca1 Ni5 H1",
"formula_reduced": "CaNi5H",
"formula_anonymous": "ABC5",
"energy": -35.101590900000005,
"energy_per_atom": -5.014512985714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.9225909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8010903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.117000Z",
"spacegroup": 38
},
{
"id": "mp-545792",
"created_at": "2022-09-04T14:41:14.122695Z",
"structure_string": "Ba8 Co4 Re4 O24\n1.0\n3.341894 -4.726438 5.793455\n10.032991 0.005307 -0.000129\n-3.342093 4.731038 5.797428\nBa Co Re O\n8 4 4 24\ndirect\n0.375416 0.749601 0.125011 Ba\n0.875593 0.749628 0.625225 Ba\n0.625406 0.249737 0.375253 Ba\n0.125519 0.249717 0.875071 Ba\n0.124557 0.250415 0.374971 Ba\n0.624429 0.250393 0.874825 Ba\n0.374523 0.750268 0.624915 Ba\n0.874665 0.750270 0.124674 Ba\n0.999879 0.000254 0.000083 Co\n0.249931 0.500176 0.250076 Co\n0.499839 0.000319 0.500116 Co\n0.749976 0.500100 0.750042 Co\n0.250122 0.499850 0.749867 Re\n0.750100 0.499914 0.249898 Re\n0.499956 0.000013 0.000084 Re\n0.000011 0.999892 0.499975 Re\n0.011892 0.499725 0.750196 O\n0.512340 0.499656 0.250162 O\n0.262966 0.999597 0.000149 O\n0.762941 0.999520 0.500116 O\n0.368545 0.262268 0.630634 O\n0.868433 0.262492 0.130835 O\n0.618181 0.762690 0.881096 O\n0.118296 0.762451 0.380956 O\n0.250596 0.499483 0.512608 O\n0.750586 0.499603 0.012896 O\n0.500504 0.999672 0.762409 O\n0.000498 0.999677 0.262352 O\n0.131347 0.737526 0.869314 O\n0.631469 0.737370 0.369104 O\n0.381750 0.237450 0.118901 O\n0.881881 0.237269 0.618753 O\n0.249452 0.500568 0.987393 O\n0.749484 0.500441 0.487085 O\n0.499520 0.000307 0.237651 O\n0.999568 0.000269 0.737644 O\n0.488159 0.500200 0.749792 O\n0.987713 0.500243 0.249819 O\n0.736944 0.000513 0.000009 O\n0.237013 0.000465 0.500038 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Co",
"Re",
"O"
],
"chemical_system": "Ba-Co-O-Re",
"density": 7.435115007465413,
"density_atomic": 0.07271190810768807,
"volume": 550.1162194885471,
"volume_molar": 8.282193270297714,
"formula_full": "Ba8 Co4 Re4 O24",
"formula_reduced": "Ba2CoReO6",
"formula_anonymous": "ABC2D6",
"energy": -310.34309933000003,
"energy_per_atom": -7.758577483250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.30309933,
"band_gap": 0.1981999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.92e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.469000Z",
"spacegroup": 225
}
]
}