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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=11468",
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"results": [
{
"id": "mp-1045636",
"created_at": "2022-09-04T14:46:11.573213Z",
"structure_string": "Mg2 Ti9 O13\n1.0\n1.475382 4.935040 0.000000\n-1.475382 4.935040 0.000000\n0.000000 2.686385 16.345097\nMg Ti O\n2 9 13\ndirect\n0.783504 0.783504 0.226794 Mg\n0.216496 0.216496 0.773206 Mg\n0.500000 0.500000 0.500000 Ti\n0.344981 0.344981 0.036162 Ti\n0.655019 0.655019 0.963838 Ti\n0.236114 0.236114 0.425127 Ti\n0.763886 0.763886 0.574873 Ti\n0.066873 0.066873 0.117276 Ti\n0.933127 0.933127 0.882724 Ti\n0.009115 0.009115 0.335454 Ti\n0.990885 0.990885 0.664546 Ti\n0.000000 0.000000 0.000000 O\n0.129034 0.129034 0.229686 O\n0.870966 0.870966 0.770314 O\n0.713944 0.713944 0.088192 O\n0.286056 0.286056 0.911808 O\n0.416895 0.416895 0.148277 O\n0.583105 0.583105 0.851723 O\n0.371137 0.371137 0.311367 O\n0.628863 0.628863 0.688633 O\n0.627164 0.627164 0.376742 O\n0.372836 0.372836 0.623258 O\n0.877238 0.877238 0.450557 O\n0.122762 0.122762 0.549443 O\n",
"nsites": 24,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 4.7956696040857665,
"density_atomic": 0.1008320474883984,
"volume": 238.01956419422513,
"volume_molar": 5.972447163381166,
"formula_full": "Mg2 Ti9 O13",
"formula_reduced": "Mg2Ti9O13",
"formula_anonymous": "A2B9C13",
"energy": -210.25778492,
"energy_per_atom": -8.760741038333334,
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"is_stable": null,
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"energy_uncorrected": -201.32678492,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0991659,
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"updated_at": "2021-11-28T01:37:19.799000Z",
"spacegroup": 12
},
{
"id": "mp-1245884",
"created_at": "2022-09-04T14:41:27.464699Z",
"structure_string": "Zr2 Fe8 N8\n1.0\n5.391229 0.353928 0.013338\n2.352205 4.940078 0.182387\n1.604312 2.424397 7.233655\nZr Fe N\n2 8 8\ndirect\n0.749560 0.828615 0.814050 Zr\n0.250440 0.171385 0.185950 Zr\n0.679332 0.578179 0.235057 Fe\n0.320668 0.421821 0.764943 Fe\n0.772076 0.226936 0.001960 Fe\n0.227924 0.773064 0.998040 Fe\n0.767690 0.506235 0.587359 Fe\n0.232310 0.493765 0.412641 Fe\n0.276345 0.959668 0.600562 Fe\n0.723655 0.040332 0.399438 Fe\n0.005575 0.694520 0.582306 N\n0.994425 0.305480 0.417694 N\n0.849598 0.817383 0.068394 N\n0.150402 0.182617 0.931606 N\n0.516275 0.593266 0.807331 N\n0.483725 0.406734 0.192669 N\n0.533831 0.813364 0.396025 N\n0.466169 0.186636 0.603975 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"N"
],
"chemical_system": "Fe-N-Zr",
"density": 6.677934936823793,
"density_atomic": 0.09765491095347441,
"volume": 184.32252740034463,
"volume_molar": 6.1667566957990685,
"formula_full": "Zr2 Fe8 N8",
"formula_reduced": "Zr(FeN)4",
"formula_anonymous": "AB4C4",
"energy": -157.69777496,
"energy_per_atom": -8.760987497777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.80977495999997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0385772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.243000Z",
"spacegroup": 2
},
{
"id": "mp-774838",
"created_at": "2022-09-04T14:44:28.270318Z",
"structure_string": "Li2 Y14 Ti14 S14 O35\n1.0\n8.596313 0.000000 0.000000\n1.719642 12.034837 0.000000\n4.297222 4.297766 11.374970\nLi Y Ti S O\n2 14 14 14 35\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.785072 0.238950 0.332042 Y\n0.930342 0.523824 0.332117 Y\n0.926500 0.189773 0.669332 Y\n0.069658 0.476176 0.667883 Y\n0.217164 0.094162 0.333172 Y\n0.356917 0.380757 0.333628 Y\n0.073500 0.810227 0.330668 Y\n0.502733 0.331951 0.666982 Y\n0.357257 0.046706 0.668487 Y\n0.214928 0.761050 0.667958 Y\n0.642743 0.953294 0.331513 Y\n0.497267 0.668049 0.333018 Y\n0.643083 0.619243 0.666372 Y\n0.782836 0.905838 0.666828 Y\n0.151962 0.369403 0.163987 Ti\n0.854883 0.794268 0.164018 Ti\n0.004347 0.088537 0.164148 Ti\n0.995653 0.911463 0.835852 Ti\n0.292477 0.486495 0.836270 Ti\n0.145117 0.205732 0.835982 Ti\n0.848038 0.630597 0.836013 Ti\n0.707523 0.513505 0.163730 Ti\n0.575787 0.227245 0.160149 Ti\n0.431508 0.942968 0.159922 Ti\n0.287050 0.658371 0.159916 Ti\n0.568492 0.057032 0.840078 Ti\n0.424213 0.772755 0.839851 Ti\n0.712950 0.341629 0.840084 Ti\n0.819242 0.432730 0.588126 S\n0.038266 0.282943 0.407775 S\n0.896849 0.995990 0.407525 S\n0.180758 0.567270 0.411874 S\n0.103151 0.004010 0.592475 S\n0.245406 0.287390 0.592425 S\n0.961734 0.717057 0.592225 S\n0.611868 0.425860 0.407893 S\n0.322951 0.852822 0.412062 S\n0.466233 0.138848 0.411590 S\n0.677049 0.147178 0.587938 S\n0.388132 0.574140 0.592107 S\n0.533767 0.861152 0.588410 S\n0.754594 0.712610 0.407575 S\n0.799346 0.500317 0.798817 O\n0.919298 0.432829 0.187949 O\n0.790616 0.569169 0.999964 O\n0.930205 0.860171 0.999981 O\n0.209384 0.430831 0.000036 O\n0.058706 0.215053 0.200522 O\n0.200654 0.499683 0.201183 O\n0.919773 0.932995 0.187346 O\n0.799455 0.999996 0.798959 O\n0.944108 0.286861 0.798993 O\n0.069795 0.139829 0.000019 O\n0.080702 0.567171 0.812051 O\n0.230627 0.358349 0.799433 O\n0.941294 0.784947 0.799478 O\n0.200545 0.000004 0.201041 O\n0.080227 0.067005 0.812654 O\n0.345018 0.284707 0.200502 O\n0.055892 0.713139 0.201007 O\n0.517023 0.427962 0.799340 O\n0.486376 0.070768 0.200635 O\n0.626812 0.356701 0.201154 O\n0.341545 0.785908 0.200613 O\n0.355470 0.714752 0.999947 O\n0.500000 0.000000 0.000000 O\n0.372973 0.143764 0.798793 O\n0.228131 0.856779 0.798928 O\n0.644530 0.285248 0.000053 O\n0.373188 0.643299 0.798846 O\n0.658455 0.214092 0.799387 O\n0.482977 0.572038 0.200660 O\n0.771869 0.143221 0.201072 O\n0.627027 0.856236 0.201207 O\n0.513624 0.929232 0.799365 O\n0.654982 0.715293 0.799498 O\n0.769373 0.641651 0.200567 O\n",
"nsites": 79,
"nelements": 5,
"elements": [
"Li",
"Y",
"Ti",
"S",
"O"
],
"chemical_system": "Li-O-S-Ti-Y",
"density": 4.14512583353699,
"density_atomic": 0.06713119816792017,
"volume": 1176.8000893175113,
"volume_molar": 8.970703524367881,
"formula_full": "Li2 Y14 Ti14 S14 O35",
"formula_reduced": "Li2Y14Ti14(S2O5)7",
"formula_anonymous": "A2B14C14D14E35",
"energy": -692.1229044099999,
"energy_per_atom": -8.761049422911391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -661.03590441,
"band_gap": 0.0,
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"total_magnetization": 0.4791991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.962000Z",
"spacegroup": 2
},
{
"id": "mp-1215704",
"created_at": "2022-09-04T14:46:59.159987Z",
"structure_string": "Zr3 Mn8 Al1\n1.0\n2.434457 -4.216604 0.000000\n2.434457 4.216604 0.000000\n0.000000 0.000000 8.120783\nZr Mn Al\n3 8 1\ndirect\n0.666667 0.333333 0.441664 Zr\n0.666667 0.333333 0.065310 Zr\n0.000000 0.000000 0.923419 Zr\n0.333333 0.666667 0.502538 Mn\n0.333333 0.666667 0.005050 Mn\n0.504381 0.008762 0.745221 Mn\n0.504381 0.495619 0.745221 Mn\n0.991238 0.495619 0.745221 Mn\n0.159974 0.319947 0.254218 Mn\n0.159974 0.840026 0.254218 Mn\n0.680053 0.840026 0.254218 Mn\n0.000000 0.000000 0.563719 Al\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Al"
],
"chemical_system": "Al-Mn-Zr",
"density": 7.371920615578523,
"density_atomic": 0.07197611815188147,
"volume": 166.72196706521493,
"volume_molar": 8.36685961209007,
"formula_full": "Zr3 Mn8 Al1",
"formula_reduced": "Zr3Mn8Al",
"formula_anonymous": "AB3C8",
"energy": -105.13278463,
"energy_per_atom": -8.761065385833334,
"energy_above_hull": null,
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"energy_uncorrected": -105.13278463,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.240000Z",
"spacegroup": 156
},
{
"id": "mp-774554",
"created_at": "2022-09-04T14:44:52.961714Z",
"structure_string": "Li2 Y14 Ti14 S14 O35\n1.0\n8.597545 0.000000 0.000000\n2.578719 11.406461 0.000000\n1.718779 0.906780 12.002121\nLi Y Ti S O\n2 14 14 14 35\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.595443 0.666478 0.023766 Y\n0.404557 0.333522 0.976234 Y\n0.544733 0.333726 0.263194 Y\n0.455267 0.666274 0.736806 Y\n0.309776 0.668581 0.452095 Y\n0.167289 0.667952 0.166259 Y\n0.021898 0.668716 0.881257 Y\n0.978102 0.331284 0.118743 Y\n0.120594 0.330796 0.404864 Y\n0.264635 0.333193 0.689117 Y\n0.832711 0.332048 0.833741 Y\n0.879406 0.669204 0.595136 Y\n0.735365 0.666807 0.310883 Y\n0.690224 0.331419 0.547905 Y\n0.269247 0.836166 0.939675 Ti\n0.545658 0.840000 0.511449 Ti\n0.401219 0.839911 0.227087 Ti\n0.309899 0.159976 0.204234 Ti\n0.598781 0.160089 0.772913 Ti\n0.454342 0.160000 0.488551 Ti\n0.175616 0.163797 0.916191 Ti\n0.972153 0.835717 0.364609 Ti\n0.121846 0.836017 0.658808 Ti\n0.824384 0.836203 0.083809 Ti\n0.690101 0.840024 0.795766 Ti\n0.730753 0.163834 0.060325 Ti\n0.027847 0.164283 0.635391 Ti\n0.878154 0.163983 0.341192 Ti\n0.329062 0.592102 0.957858 S\n0.618206 0.588158 0.529267 S\n0.475168 0.588399 0.243436 S\n0.238662 0.411839 0.184945 S\n0.524832 0.411601 0.756564 S\n0.381794 0.411842 0.470733 S\n0.096429 0.408064 0.899634 S\n0.045123 0.592593 0.387465 S\n0.186459 0.592452 0.671219 S\n0.903571 0.591936 0.100366 S\n0.761338 0.588161 0.815055 S\n0.670938 0.407898 0.042142 S\n0.954877 0.407407 0.612535 S\n0.813541 0.407548 0.328781 S\n0.488417 0.799197 0.870745 O\n0.626327 0.799356 0.157946 O\n0.201883 0.799452 0.801129 O\n0.373673 0.200644 0.842054 O\n0.484835 0.799382 0.371874 O\n0.629874 0.799460 0.656781 O\n0.511583 0.200803 0.129255 O\n0.344385 0.798757 0.085848 O\n0.370126 0.200540 0.343219 O\n0.515165 0.200618 0.628126 O\n0.229393 0.201150 0.057137 O\n0.209428 0.999961 0.930870 O\n0.053631 0.812106 0.013389 O\n0.500000 0.000000 0.500000 O\n0.344137 0.798785 0.586306 O\n0.199470 0.798935 0.299251 O\n0.355607 0.999956 0.214642 O\n0.946369 0.187894 0.986611 O\n0.770607 0.798850 0.942863 O\n0.084656 0.200805 0.270471 O\n0.053395 0.812821 0.513470 O\n0.912533 0.799485 0.227544 O\n0.229320 0.200942 0.557529 O\n0.644393 0.000044 0.785358 O\n0.790572 0.000039 0.069130 O\n0.087467 0.200515 0.772456 O\n0.069822 0.000044 0.639853 O\n0.946605 0.187179 0.486530 O\n0.915344 0.799195 0.729529 O\n0.930178 0.999956 0.360147 O\n0.655615 0.201243 0.914152 O\n0.798117 0.200548 0.198871 O\n0.770680 0.799058 0.442471 O\n0.655863 0.201215 0.413694 O\n0.800530 0.201065 0.700749 O\n",
"nsites": 79,
"nelements": 5,
"elements": [
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"Y",
"Ti",
"S",
"O"
],
"chemical_system": "Li-O-S-Ti-Y",
"density": 4.144355800314338,
"density_atomic": 0.06711872731541975,
"volume": 1177.018742157387,
"volume_molar": 8.97237030687333,
"formula_full": "Li2 Y14 Ti14 S14 O35",
"formula_reduced": "Li2Y14Ti14(S2O5)7",
"formula_anonymous": "A2B14C14D14E35",
"energy": -692.1259961399999,
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"is_stable": null,
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"updated_at": "2021-11-28T01:36:47.827000Z",
"spacegroup": 2
},
{
"id": "mp-1218213",
"created_at": "2022-09-04T14:48:20.641888Z",
"structure_string": "Sr4 La4 Mn4 Nb4 O24\n1.0\n-5.724955 5.868652 0.000541\n-5.724909 -5.868607 0.000542\n-5.718699 0.000022 8.149893\nSr La Mn Nb O\n4 4 4 4 24\ndirect\n0.398509 0.858341 0.251120 Sr\n0.898504 0.358350 0.251110 Sr\n0.108351 0.148516 0.751108 Sr\n0.608351 0.648513 0.751108 Sr\n0.091706 0.642757 0.754145 La\n0.591703 0.142754 0.754141 La\n0.392750 0.341712 0.254133 La\n0.892748 0.841699 0.254152 La\n0.501442 0.996097 0.501287 Mn\n0.746093 0.751444 0.001290 Mn\n0.001454 0.496081 0.501311 Mn\n0.246085 0.251441 0.001324 Mn\n0.750278 0.248029 0.000860 Nb\n0.250281 0.748036 0.000859 Nb\n0.498033 0.500273 0.500861 Nb\n0.998026 0.000276 0.500864 Nb\n0.261659 0.988713 0.451242 O\n0.761661 0.488716 0.451240 O\n0.738717 0.511660 0.951241 O\n0.238715 0.011661 0.951243 O\n0.237282 0.528878 0.551629 O\n0.737285 0.028878 0.551626 O\n0.778877 0.987280 0.051628 O\n0.278876 0.487278 0.051627 O\n0.574557 0.764558 0.450243 O\n0.074563 0.264558 0.450243 O\n0.014555 0.324557 0.950241 O\n0.514557 0.824560 0.950242 O\n0.941069 0.740846 0.539428 O\n0.441073 0.240841 0.539432 O\n0.490840 0.191069 0.039433 O\n0.990838 0.691071 0.039436 O\n0.935890 0.902117 0.739281 O\n0.435893 0.402120 0.739281 O\n0.152125 0.685892 0.239281 O\n0.652122 0.185891 0.239280 O\n0.554859 0.582407 0.260756 O\n0.054860 0.082407 0.260760 O\n0.332408 0.804862 0.760757 O\n0.832405 0.304857 0.760760 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Nb",
"O"
],
"chemical_system": "La-Mn-Nb-O-Sr",
"density": 5.70538794896429,
"density_atomic": 0.07304658028472101,
"volume": 547.595792220361,
"volume_molar": 8.244247350836815,
"formula_full": "Sr4 La4 Mn4 Nb4 O24",
"formula_reduced": "SrLaMnNbO6",
"formula_anonymous": "ABCDE6",
"energy": -350.44374216999995,
"energy_per_atom": -8.76109355425,
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"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.913000Z",
"spacegroup": 7
},
{
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