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=is_stable&page=118",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=116",
"results": [
{
"id": "mp-560292",
"created_at": "2022-09-04T14:42:57.532746Z",
"structure_string": "K2 Eu2 P8 O24\n1.0\n8.606023 0.000000 0.000000\n0.000000 7.379557 0.000000\n0.000000 0.257733 8.142485\nK Eu P O\n2 2 8 24\ndirect\n0.555099 0.726380 0.718760 K\n0.055099 0.273620 0.281240 K\n0.747554 0.235412 0.756755 Eu\n0.247554 0.764588 0.243245 Eu\n0.125260 0.435170 0.899803 P\n0.625260 0.564830 0.100197 P\n0.994630 0.622837 0.604166 P\n0.825319 0.896833 0.106092 P\n0.325319 0.103167 0.893908 P\n0.100366 0.001240 0.619059 P\n0.600366 0.998760 0.380941 P\n0.494630 0.377163 0.395834 P\n0.656903 0.439043 0.961911 O\n0.777843 0.686725 0.130581 O\n0.341615 0.461333 0.349671 O\n0.841615 0.538667 0.650329 O\n0.704450 0.008565 0.216904 O\n0.482805 0.682469 0.075562 O\n0.053924 0.611638 0.432411 O\n0.001177 0.169676 0.613872 O\n0.553924 0.388362 0.567589 O\n0.982805 0.317531 0.924438 O\n0.986670 0.832170 0.656065 O\n0.985576 0.914922 0.176411 O\n0.129774 0.546760 0.727989 O\n0.199916 0.970557 0.471093 O\n0.629774 0.453240 0.272011 O\n0.699916 0.029443 0.528906 O\n0.501177 0.830324 0.386128 O\n0.156903 0.560957 0.038089 O\n0.485576 0.085078 0.823589 O\n0.277843 0.313275 0.869419 O\n0.295121 0.037709 0.068447 O\n0.795121 0.962291 0.931553 O\n0.486670 0.167830 0.343935 O\n0.204450 0.991435 0.783096 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Eu",
"P",
"O"
],
"chemical_system": "Eu-K-O-P",
"density": 3.255776514756552,
"density_atomic": 0.06961658887046093,
"volume": 517.1181263561621,
"volume_molar": 8.650439295734095,
"formula_full": "K2 Eu2 P8 O24",
"formula_reduced": "KEu(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -285.30128221,
"energy_per_atom": -7.925035616944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.81328221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.196000Z",
"spacegroup": 4
},
{
"id": "mp-1190601",
"created_at": "2022-09-04T14:42:57.539822Z",
"structure_string": "Ho4 B16 Os4\n1.0\n0.000000 0.000000 3.564468\n5.962456 0.000000 0.000000\n0.000000 11.530368 0.000000\nHo B Os\n4 16 4\ndirect\n0.000000 0.628109 0.349744 Ho\n0.000000 0.371891 0.650256 Ho\n0.000000 0.128109 0.150256 Ho\n0.000000 0.871891 0.849744 Ho\n0.500000 0.789053 0.185942 B\n0.500000 0.210947 0.814058 B\n0.500000 0.289053 0.314058 B\n0.500000 0.710947 0.685942 B\n0.500000 0.864028 0.029996 B\n0.500000 0.135972 0.970004 B\n0.500000 0.364028 0.470004 B\n0.500000 0.635972 0.529996 B\n0.500000 0.887195 0.453206 B\n0.500000 0.112805 0.546794 B\n0.500000 0.387195 0.046794 B\n0.500000 0.612805 0.953206 B\n0.500000 0.974693 0.308548 B\n0.500000 0.025307 0.691452 B\n0.500000 0.474693 0.191452 B\n0.500000 0.525307 0.808548 B\n0.000000 0.641343 0.093509 Os\n0.000000 0.358657 0.906491 Os\n0.000000 0.141343 0.406491 Os\n0.000000 0.858657 0.593509 Os\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ho",
"B",
"Os"
],
"chemical_system": "B-Ho-Os",
"density": 10.798664589352224,
"density_atomic": 0.09793730881168164,
"volume": 245.05472216056398,
"volume_molar": 6.148975128140032,
"formula_full": "Ho4 B16 Os4",
"formula_reduced": "HoB4Os",
"formula_anonymous": "ABC4",
"energy": -184.24217701,
"energy_per_atom": -7.676757375416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.24217701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048921,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.551000Z",
"spacegroup": 55
},
{
"id": "mp-1078435",
"created_at": "2022-09-04T14:42:57.546836Z",
"structure_string": "Ba2 Cd4 Pt2\n1.0\n2.262528 -5.673022 0.000000\n2.262528 5.673022 0.000000\n0.000000 0.000000 8.474528\nBa Cd Pt\n2 4 2\ndirect\n0.440984 0.559016 0.750000 Ba\n0.559016 0.440984 0.250000 Ba\n0.839235 0.160765 0.055739 Cd\n0.160765 0.839235 0.944261 Cd\n0.839235 0.160765 0.444261 Cd\n0.160765 0.839235 0.555739 Cd\n0.722892 0.277108 0.750000 Pt\n0.277108 0.722892 0.250000 Pt\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Pt"
],
"chemical_system": "Ba-Cd-Pt",
"density": 8.506716826752138,
"density_atomic": 0.03677359104996685,
"volume": 217.54742388715425,
"volume_molar": 16.376265107797867,
"formula_full": "Ba2 Cd4 Pt2",
"formula_reduced": "BaCd2Pt",
"formula_anonymous": "ABC2",
"energy": -23.76078512,
"energy_per_atom": -2.97009814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.76078512,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049534,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.477000Z",
"spacegroup": 63
},
{
"id": "mp-557046",
"created_at": "2022-09-04T14:42:57.583826Z",
"structure_string": "K24 V8 P16 O64\n1.0\n11.290167 0.000000 0.000000\n0.000000 9.730154 0.000000\n0.000000 9.671138 15.677124\nK V P O\n24 8 16 64\ndirect\n0.077461 0.433546 0.680939 K\n0.619916 0.709734 0.992746 K\n0.360925 0.443797 0.740385 K\n0.099791 0.740258 0.998723 K\n0.139075 0.443797 0.240385 K\n0.118124 0.982690 0.420914 K\n0.380084 0.290266 0.007254 K\n0.597875 0.961210 0.745641 K\n0.422539 0.433546 0.180939 K\n0.402125 0.038790 0.254359 K\n0.880084 0.709734 0.492746 K\n0.400209 0.740258 0.498723 K\n0.860925 0.556203 0.759615 K\n0.639075 0.556203 0.259615 K\n0.599791 0.259742 0.501277 K\n0.381876 0.982690 0.920914 K\n0.902125 0.961210 0.245641 K\n0.922539 0.566454 0.319061 K\n0.577461 0.566454 0.819061 K\n0.119916 0.290266 0.507254 K\n0.097875 0.038790 0.754359 K\n0.900209 0.259742 0.001277 K\n0.618124 0.017310 0.079086 K\n0.881876 0.017310 0.579086 K\n0.131220 0.553501 0.868204 V\n0.368780 0.553501 0.368204 V\n0.844043 0.038714 0.886206 V\n0.344043 0.961286 0.613794 V\n0.155957 0.961286 0.113794 V\n0.631220 0.446499 0.631796 V\n0.655957 0.038714 0.386206 V\n0.868780 0.446499 0.131796 V\n0.861150 0.210269 0.353982 P\n0.376681 0.176721 0.399956 P\n0.361150 0.789731 0.146018 P\n0.123319 0.176721 0.899956 P\n0.360118 0.328050 0.591672 P\n0.860118 0.671950 0.908328 P\n0.876681 0.823279 0.100044 P\n0.639882 0.671950 0.408328 P\n0.139882 0.328050 0.091672 P\n0.638850 0.210269 0.853982 P\n0.623319 0.823279 0.600044 P\n0.336500 0.721725 0.835633 P\n0.836500 0.278275 0.664367 P\n0.138850 0.789731 0.646018 P\n0.163500 0.721725 0.335633 P\n0.663500 0.278275 0.164367 P\n0.456784 0.786425 0.087546 O\n0.742261 0.684816 0.864585 O\n0.655561 0.553744 0.506630 O\n0.316323 0.546122 0.852302 O\n0.518168 0.931257 0.593234 O\n0.932357 0.274644 0.606697 O\n0.209714 0.764779 0.852899 O\n0.956784 0.213575 0.412454 O\n0.042509 0.399276 0.122435 O\n0.816323 0.453878 0.647698 O\n0.846472 0.040014 0.365184 O\n0.957491 0.600724 0.877565 O\n0.306618 0.088985 0.487118 O\n0.123124 0.834339 0.241486 O\n0.876876 0.165661 0.758514 O\n0.542509 0.600724 0.377565 O\n0.981832 0.931257 0.093234 O\n0.073337 0.342232 0.880479 O\n0.567643 0.274644 0.106697 O\n0.290286 0.764779 0.352899 O\n0.733234 0.243617 0.376492 O\n0.209100 0.199978 0.829511 O\n0.543216 0.213575 0.912454 O\n0.155561 0.446256 0.993370 O\n0.926663 0.657768 0.119521 O\n0.595982 0.838798 0.390405 O\n0.709100 0.800022 0.670489 O\n0.481832 0.068743 0.406766 O\n0.376876 0.834339 0.741486 O\n0.893676 0.344265 0.260656 O\n0.043216 0.786425 0.587546 O\n0.426663 0.342232 0.380479 O\n0.067643 0.725356 0.393303 O\n0.709714 0.235221 0.647101 O\n0.766766 0.243617 0.876492 O\n0.623124 0.165661 0.258514 O\n0.344439 0.446256 0.493370 O\n0.904018 0.838798 0.890405 O\n0.757739 0.684816 0.364585 O\n0.106324 0.655735 0.739344 O\n0.193382 0.088985 0.987118 O\n0.257739 0.315184 0.135415 O\n0.606324 0.344265 0.760656 O\n0.432357 0.725356 0.893303 O\n0.404018 0.161202 0.609595 O\n0.266766 0.756383 0.623508 O\n0.346472 0.959986 0.134816 O\n0.653528 0.040014 0.865184 O\n0.183677 0.546122 0.352302 O\n0.806618 0.911015 0.012882 O\n0.693382 0.911015 0.512882 O\n0.233234 0.756383 0.123508 O\n0.683677 0.453878 0.147698 O\n0.018168 0.068743 0.906766 O\n0.573337 0.657768 0.619521 O\n0.242261 0.315184 0.635415 O\n0.153528 0.959986 0.634816 O\n0.095982 0.161202 0.109595 O\n0.393676 0.655735 0.239344 O\n0.457491 0.399276 0.622435 O\n0.790900 0.800022 0.170489 O\n0.844439 0.553744 0.006630 O\n0.290900 0.199978 0.329511 O\n0.790286 0.235221 0.147101 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"K",
"V",
"P",
"O"
],
"chemical_system": "K-O-P-V",
"density": 2.762821844460287,
"density_atomic": 0.06503266468162289,
"volume": 1722.211454017957,
"volume_molar": 9.260178388018218,
"formula_full": "K24 V8 P16 O64",
"formula_reduced": "K3V(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -786.57663188,
"energy_per_atom": -7.023005641785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -729.00863188,
"band_gap": 1.9769,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0444284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.920000Z",
"spacegroup": 14
},
{
"id": "mp-1953",
"created_at": "2022-09-04T14:44:01.396480Z",
"structure_string": "Ti1 Al1\n1.0\n2.824105 0.000000 0.000000\n0.000000 2.824105 0.000000\n0.000000 0.000000 4.064712\nTi Al\n1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ti",
"Al"
],
"chemical_system": "Al-Ti",
"density": 3.8339016130398575,
"density_atomic": 0.06169337601922369,
"volume": 32.41839122852993,
"volume_molar": 9.761405759547829,
"formula_full": "Ti1 Al1",
"formula_reduced": "TiAl",
"formula_anonymous": "AB",
"energy": -12.45495691,
"energy_per_atom": -6.227478455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.45495691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031736,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.181000Z",
"spacegroup": 123
},
{
"id": "mp-754377",
"created_at": "2022-09-04T14:42:57.529501Z",
"structure_string": "K8 Ti2 O8\n1.0\n4.795986 -4.959778 0.000000\n4.795986 4.959778 0.000000\n0.000000 0.000000 7.460705\nK Ti O\n8 2 8\ndirect\n0.167743 0.167743 0.500000 K\n0.167743 0.167743 0.000000 K\n0.136235 0.545454 0.250000 K\n0.545454 0.136235 0.750000 K\n0.863765 0.454546 0.750000 K\n0.454546 0.863765 0.250000 K\n0.832257 0.832257 0.000000 K\n0.832257 0.832257 0.500000 K\n0.673746 0.326254 0.250000 Ti\n0.326254 0.673746 0.750000 Ti\n0.409387 0.266015 0.250000 O\n0.266015 0.409387 0.750000 O\n0.784169 0.215831 0.046492 O\n0.784169 0.215831 0.453508 O\n0.215831 0.784169 0.953508 O\n0.215831 0.784169 0.546492 O\n0.590613 0.733985 0.750000 O\n0.733985 0.590613 0.250000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Ti",
"O"
],
"chemical_system": "K-O-Ti",
"density": 2.5100446291032164,
"density_atomic": 0.05071337298676403,
"volume": 354.93596540498146,
"volume_molar": 11.874857469196048,
"formula_full": "K8 Ti2 O8",
"formula_reduced": "K4TiO4",
"formula_anonymous": "AB4C4",
"energy": -105.73635908,
"energy_per_atom": -5.874242171111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.24035908,
"band_gap": 3.1646,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.956000Z",
"spacegroup": 63
},
{
"id": "mp-1365",
"created_at": "2022-09-04T14:42:57.567347Z",
"structure_string": "Ti12 Ge10\n1.0\n-2.615492 3.987149 8.496017\n2.615492 -3.987149 8.496017\n2.615492 3.987149 -8.496017\nTi Ge\n12 10\ndirect\n0.254973 0.142060 0.112913 Ti\n0.745027 0.857940 0.887087 Ti\n0.970853 0.357940 0.612913 Ti\n0.029147 0.642060 0.387087 Ti\n0.678817 0.436912 0.241904 Ti\n0.321183 0.563088 0.758096 Ti\n0.804992 0.063088 0.741904 Ti\n0.195008 0.936912 0.258096 Ti\n0.308527 0.058527 0.750000 Ti\n0.691473 0.441473 0.750000 Ti\n0.691473 0.941473 0.250000 Ti\n0.308527 0.558527 0.250000 Ti\n0.588303 0.289025 0.299278 Ge\n0.411697 0.710975 0.700722 Ge\n0.010253 0.210975 0.799278 Ge\n0.989747 0.789025 0.200722 Ge\n0.469908 0.067906 0.402001 Ge\n0.530092 0.932094 0.597999 Ge\n0.334095 0.432094 0.902001 Ge\n0.665905 0.567906 0.097999 Ge\n0.000000 0.750000 0.750000 Ge\n0.000000 0.250000 0.250000 Ge\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Ti",
"Ge"
],
"chemical_system": "Ge-Ti",
"density": 6.094944222482371,
"density_atomic": 0.06207710500475724,
"volume": 354.39797004570437,
"volume_molar": 9.70106573033407,
"formula_full": "Ti12 Ge10",
"formula_reduced": "Ti6Ge5",
"formula_anonymous": "A5B6",
"energy": -155.56106572,
"energy_per_atom": -7.070957532727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.56106572,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0123694,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.115000Z",
"spacegroup": 72
},
{
"id": "mp-555319",
"created_at": "2022-09-04T14:42:57.768725Z",
"structure_string": "Rb12 Ti12 P20 O80\n1.0\n6.375058 0.000000 0.000000\n0.000000 15.085318 0.000000\n0.000000 0.000000 18.679486\nRb Ti P O\n12 12 20 80\ndirect\n0.633001 0.472225 0.849056 Rb\n0.659530 0.750000 0.826644 Rb\n0.366999 0.027775 0.349056 Rb\n0.633001 0.527775 0.650944 Rb\n0.366999 0.527775 0.150944 Rb\n0.633001 0.027775 0.849056 Rb\n0.633001 0.972225 0.650944 Rb\n0.659530 0.250000 0.673356 Rb\n0.340470 0.750000 0.326644 Rb\n0.340470 0.250000 0.173356 Rb\n0.366999 0.972225 0.150944 Rb\n0.366999 0.472225 0.349056 Rb\n0.254723 0.250000 0.853074 Ti\n0.756419 0.368203 0.047117 Ti\n0.756419 0.631797 0.452883 Ti\n0.243581 0.131797 0.547117 Ti\n0.756419 0.868203 0.452883 Ti\n0.254723 0.750000 0.646926 Ti\n0.243581 0.631797 0.952883 Ti\n0.243581 0.368203 0.547117 Ti\n0.745277 0.750000 0.146926 Ti\n0.745277 0.250000 0.353074 Ti\n0.756419 0.131797 0.047117 Ti\n0.243581 0.868203 0.952883 Ti\n0.745595 0.101031 0.495558 P\n0.243066 0.250000 0.398379 P\n0.745595 0.398969 0.495558 P\n0.254405 0.601031 0.504442 P\n0.146468 0.595899 0.775667 P\n0.745595 0.601031 0.004442 P\n0.146468 0.404101 0.724333 P\n0.853532 0.904101 0.275667 P\n0.853532 0.095899 0.224333 P\n0.243066 0.750000 0.101621 P\n0.745595 0.898969 0.004442 P\n0.254405 0.898969 0.504442 P\n0.853532 0.404101 0.224333 P\n0.146468 0.904101 0.775667 P\n0.254405 0.101031 0.995558 P\n0.756934 0.250000 0.898379 P\n0.254405 0.398969 0.995558 P\n0.853532 0.595899 0.275667 P\n0.756934 0.750000 0.601621 P\n0.146468 0.095899 0.724333 P\n0.744277 0.002037 0.477489 O\n0.088471 0.098805 0.225088 O\n0.753939 0.835577 0.556443 O\n0.954925 0.250000 0.850411 O\n0.255723 0.997963 0.522511 O\n0.911529 0.401195 0.725088 O\n0.261573 0.343341 0.925575 O\n0.432994 0.250000 0.346728 O\n0.748413 0.396594 0.149996 O\n0.246061 0.335577 0.443557 O\n0.059904 0.874698 0.458626 O\n0.940096 0.374698 0.541374 O\n0.246061 0.664423 0.056443 O\n0.255723 0.497963 0.977489 O\n0.251587 0.603406 0.850004 O\n0.744277 0.502037 0.022511 O\n0.738252 0.840617 0.224074 O\n0.555673 0.374896 0.543982 O\n0.251587 0.103406 0.649996 O\n0.261748 0.659383 0.724074 O\n0.261748 0.159383 0.775926 O\n0.261573 0.843341 0.574425 O\n0.432994 0.750000 0.153272 O\n0.255723 0.502037 0.522511 O\n0.236686 0.500000 0.750000 O\n0.738252 0.659383 0.224074 O\n0.738252 0.159383 0.275926 O\n0.236686 0.000000 0.750000 O\n0.251587 0.896594 0.850004 O\n0.763314 0.500000 0.250000 O\n0.088471 0.901195 0.274912 O\n0.248625 0.750000 0.931505 O\n0.246061 0.164423 0.443557 O\n0.911529 0.598805 0.774912 O\n0.744277 0.497963 0.477489 O\n0.753939 0.335577 0.943557 O\n0.940096 0.125302 0.541374 O\n0.444327 0.625104 0.456018 O\n0.059904 0.374698 0.041374 O\n0.738427 0.156659 0.425575 O\n0.753939 0.664423 0.556443 O\n0.753939 0.164423 0.943557 O\n0.444327 0.874896 0.456018 O\n0.045075 0.750000 0.149589 O\n0.954925 0.750000 0.649589 O\n0.261573 0.656659 0.574425 O\n0.555673 0.125104 0.543982 O\n0.738427 0.843341 0.074425 O\n0.567006 0.750000 0.653272 O\n0.261748 0.340617 0.775926 O\n0.751375 0.250000 0.068495 O\n0.738427 0.343341 0.425575 O\n0.059904 0.125302 0.041374 O\n0.940096 0.625302 0.958626 O\n0.059904 0.625302 0.458626 O\n0.444327 0.125104 0.043982 O\n0.763314 0.000000 0.250000 O\n0.555673 0.625104 0.956018 O\n0.261573 0.156659 0.925575 O\n0.255723 0.002037 0.977489 O\n0.444327 0.374896 0.043982 O\n0.567006 0.250000 0.846728 O\n0.248625 0.250000 0.568495 O\n0.748413 0.603406 0.350004 O\n0.261748 0.840617 0.724074 O\n0.940096 0.874698 0.958626 O\n0.744277 0.997963 0.022511 O\n0.738252 0.340617 0.275926 O\n0.251587 0.396594 0.649996 O\n0.246061 0.835577 0.056443 O\n0.045075 0.250000 0.350411 O\n0.748413 0.896594 0.350004 O\n0.555673 0.874896 0.956018 O\n0.911529 0.901195 0.774912 O\n0.751375 0.750000 0.431505 O\n0.748413 0.103406 0.149996 O\n0.088471 0.598805 0.274912 O\n0.911529 0.098805 0.725088 O\n0.738427 0.656659 0.074425 O\n0.088471 0.401195 0.225088 O\n",
"nsites": 124,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti",
"density": 3.234779768799289,
"density_atomic": 0.06902686566287332,
"volume": 1796.4020068014538,
"volume_molar": 8.724343343955509,
"formula_full": "Rb12 Ti12 P20 O80",
"formula_reduced": "Rb3Ti3(PO4)5",
"formula_anonymous": "A3B3C5D20",
"energy": -980.29783248,
"energy_per_atom": -7.905627681290323,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -925.33783248,
"band_gap": 2.5974000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3216438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.498000Z",
"spacegroup": 57
},
{
"id": "mp-1202817",
"created_at": "2022-09-04T14:42:57.770739Z",
"structure_string": "Mg4 B24 O64\n1.0\n9.956776 0.000000 0.000000\n0.000000 10.892605 0.000000\n0.000000 0.102198 10.928549\nMg B O\n4 24 64\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.384411 0.794704 0.711897 B\n0.884411 0.705296 0.288103 B\n0.615589 0.205296 0.288103 B\n0.115589 0.294704 0.711897 B\n0.607390 0.732407 0.617188 B\n0.107390 0.767593 0.382812 B\n0.392610 0.267593 0.382812 B\n0.892610 0.232407 0.617188 B\n0.596209 0.901270 0.776008 B\n0.096209 0.598730 0.223992 B\n0.403791 0.098730 0.223992 B\n0.903791 0.401270 0.776008 B\n0.402770 0.607007 0.593095 B\n0.902770 0.892993 0.406905 B\n0.597230 0.392993 0.406905 B\n0.097230 0.107007 0.593095 B\n0.398761 0.896442 0.910367 B\n0.898761 0.603558 0.089633 B\n0.601239 0.103558 0.089633 B\n0.101239 0.396442 0.910367 B\n0.803341 0.800565 0.723213 B\n0.303341 0.699435 0.276787 B\n0.196659 0.199435 0.276787 B\n0.696659 0.300565 0.723213 B\n0.382157 0.890263 0.613752 O\n0.882157 0.609737 0.386248 O\n0.617843 0.109737 0.386248 O\n0.117843 0.390263 0.613752 O\n0.584687 0.832479 0.528249 O\n0.084687 0.667521 0.471751 O\n0.415313 0.167521 0.471751 O\n0.915313 0.332479 0.528249 O\n0.568035 0.987196 0.675300 O\n0.068035 0.512804 0.324700 O\n0.431965 0.012804 0.324700 O\n0.931965 0.487196 0.675300 O\n0.329629 0.519138 0.533857 O\n0.829629 0.980862 0.466143 O\n0.670371 0.480862 0.466143 O\n0.170371 0.019138 0.533857 O\n0.344376 0.903391 0.026531 O\n0.844376 0.596609 0.973469 O\n0.655624 0.096609 0.973469 O\n0.155624 0.403391 0.026531 O\n0.952623 0.793406 0.733000 O\n0.452623 0.706594 0.267000 O\n0.047377 0.206594 0.267000 O\n0.547377 0.293406 0.733000 O\n0.612431 0.611739 0.890091 O\n0.112431 0.888261 0.109909 O\n0.387569 0.388261 0.109909 O\n0.887569 0.111739 0.890091 O\n0.338519 0.608104 0.007774 O\n0.838519 0.891896 0.992226 O\n0.661481 0.391896 0.992226 O\n0.161481 0.108104 0.007774 O\n0.489015 0.351003 0.823053 O\n0.989015 0.148997 0.176947 O\n0.510985 0.648997 0.176947 O\n0.010985 0.851003 0.823053 O\n0.537147 0.777326 0.735292 O\n0.037147 0.722674 0.264708 O\n0.462853 0.222674 0.264708 O\n0.962853 0.277326 0.735292 O\n0.322790 0.840338 0.822027 O\n0.822790 0.659662 0.177973 O\n0.677210 0.159662 0.177973 O\n0.177210 0.340338 0.822027 O\n0.329085 0.681999 0.669003 O\n0.829085 0.818001 0.330997 O\n0.670915 0.318001 0.330997 O\n0.170915 0.181999 0.669003 O\n0.540199 0.621576 0.578349 O\n0.040199 0.878424 0.421651 O\n0.459801 0.378424 0.421651 O\n0.959801 0.121576 0.578349 O\n0.751168 0.721543 0.642888 O\n0.251168 0.778457 0.357112 O\n0.248832 0.278457 0.357112 O\n0.748832 0.221543 0.642888 O\n0.529254 0.934031 0.888018 O\n0.029254 0.565969 0.111982 O\n0.470746 0.065969 0.111982 O\n0.970746 0.434031 0.888018 O\n0.741205 0.887492 0.788757 O\n0.241205 0.612508 0.211243 O\n0.258795 0.112508 0.211243 O\n0.758795 0.387492 0.788757 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 1.9342754286578605,
"density_atomic": 0.0776202132661086,
"volume": 1185.2582739574882,
"volume_molar": 7.75846974209417,
"formula_full": "Mg4 B24 O64",
"formula_reduced": "Mg(B3O8)2",
"formula_anonymous": "AB6C16",
"energy": -606.20065753,
"energy_per_atom": -6.589137581847825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.89665753,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.7170912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.874000Z",
"spacegroup": 14
},
{
"id": "mp-559970",
"created_at": "2022-09-04T14:42:57.804963Z",
"structure_string": "Cr6 P8 O28\n1.0\n4.800355 0.000000 0.000000\n0.301506 8.018020 0.000000\n0.057040 0.094902 12.896301\nCr P O\n6 8 28\ndirect\n0.765799 0.990979 0.732302 Cr\n0.714944 0.489557 0.762384 Cr\n0.000000 0.000000 0.500000 Cr\n0.234201 0.009021 0.267698 Cr\n0.285056 0.510443 0.237616 Cr\n0.500000 0.500000 0.000000 Cr\n0.241500 0.238090 0.844103 P\n0.233372 0.706076 0.650545 P\n0.766628 0.293924 0.349455 P\n0.505535 0.252594 0.561273 P\n0.758500 0.761910 0.155897 P\n0.028066 0.250544 0.062372 P\n0.494465 0.747406 0.438727 P\n0.971934 0.749456 0.937628 P\n0.655748 0.339111 0.464457 O\n0.211370 0.207034 0.533833 O\n0.059344 0.118101 0.143555 O\n0.940656 0.881899 0.856445 O\n0.017947 0.581414 0.678421 O\n0.812480 0.821937 0.038341 O\n0.316143 0.910922 0.415056 O\n0.591726 0.597397 0.140387 O\n0.474484 0.624549 0.351492 O\n0.683857 0.089078 0.584944 O\n0.959962 0.279462 0.792379 O\n0.590599 0.899572 0.206351 O\n0.344252 0.660889 0.535543 O\n0.269565 0.701919 0.966707 O\n0.191398 0.411662 0.092292 O\n0.040038 0.720538 0.207621 O\n0.409401 0.100428 0.793649 O\n0.730435 0.298081 0.033293 O\n0.187520 0.178063 0.961659 O\n0.982053 0.418586 0.321579 O\n0.525516 0.375451 0.648508 O\n0.788630 0.792966 0.466167 O\n0.408274 0.402603 0.859613 O\n0.808602 0.588338 0.907708 O\n0.895662 0.112236 0.361899 O\n0.514202 0.296935 0.276618 O\n0.104338 0.887764 0.638101 O\n0.485798 0.703065 0.723382 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.371290737464527,
"density_atomic": 0.08461427512549104,
"volume": 496.37014484506307,
"volume_molar": 7.117168765044186,
"formula_full": "Cr6 P8 O28",
"formula_reduced": "Cr3(P2O7)2",
"formula_anonymous": "A3B4C14",
"energy": -348.26821919,
"energy_per_atom": -8.292100456904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.03821919,
"band_gap": 1.1240000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9988116,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.334000Z",
"spacegroup": 2
},
{
"id": "mp-1187211",
"created_at": "2022-09-04T14:42:57.847552Z",
"structure_string": "Ta2 Ru1 W1\n1.0\n0.000000 3.211836 3.211836\n3.211836 0.000000 3.211836\n3.211836 3.211836 0.000000\nTa Ru W\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Ru",
"W"
],
"chemical_system": "Ru-Ta-W",
"density": 16.20812941805435,
"density_atomic": 0.06036287422397185,
"volume": 66.26589690143489,
"volume_molar": 9.976563968202218,
"formula_full": "Ta2 Ru1 W1",
"formula_reduced": "Ta2RuW",
"formula_anonymous": "ABC2",
"energy": -47.08025101,
"energy_per_atom": -11.7700627525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.08025101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.453000Z",
"spacegroup": 225
},
{
"id": "mp-23041",
"created_at": "2022-09-04T14:42:57.854168Z",
"structure_string": "Sb4 S4 I4\n1.0\n4.110742 0.000000 0.000000\n0.000000 9.019783 0.000000\n0.000000 0.000000 10.786730\nSb S I\n4 4 4\ndirect\n0.750000 0.601919 0.375379 Sb\n0.750000 0.101919 0.124621 Sb\n0.250000 0.398081 0.624621 Sb\n0.250000 0.898081 0.875379 Sb\n0.750000 0.846596 0.035641 S\n0.250000 0.153404 0.964359 S\n0.250000 0.653404 0.535641 S\n0.750000 0.346596 0.464359 S\n0.750000 0.024479 0.683946 I\n0.250000 0.975521 0.316054 I\n0.750000 0.524479 0.816054 I\n0.250000 0.475521 0.183946 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sb",
"S",
"I"
],
"chemical_system": "I-S-Sb",
"density": 4.662200824088629,
"density_atomic": 0.0300037216866676,
"volume": 399.9503836663136,
"volume_molar": 20.07131256212121,
"formula_full": "Sb4 S4 I4",
"formula_reduced": "SbSI",
"formula_anonymous": "ABC",
"energy": -46.43189728,
"energy_per_atom": -3.8693247733333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.90389728,
"band_gap": 1.6276000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.217000Z",
"spacegroup": 62
}
]
}