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=energy_above_hull&page=1727",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=1725",
"results": [
{
"id": "mp-555131",
"created_at": "2022-09-04T14:41:54.370906Z",
"structure_string": "Cs8 C8 O16\n1.0\n11.190552 0.000000 0.000000\n0.000000 6.723197 0.000000\n0.000000 1.056130 8.680534\nCs C O\n8 8 16\ndirect\n0.795865 0.285441 0.517565 Cs\n0.704135 0.285441 0.017565 Cs\n0.204135 0.714559 0.482435 Cs\n0.912541 0.770596 0.831344 Cs\n0.587459 0.770596 0.331344 Cs\n0.295865 0.714559 0.982435 Cs\n0.087459 0.229404 0.168656 Cs\n0.412541 0.229404 0.668656 Cs\n0.890246 0.833152 0.333023 C\n0.942671 0.690518 0.225521 C\n0.609754 0.833152 0.833023 C\n0.109754 0.166848 0.666977 C\n0.442671 0.309482 0.274479 C\n0.390246 0.166848 0.166977 C\n0.057329 0.309482 0.774479 C\n0.557329 0.690518 0.725521 C\n0.951839 0.273219 0.826464 O\n0.548161 0.273219 0.326464 O\n0.451839 0.726781 0.673536 O\n0.048161 0.726781 0.173536 O\n0.891154 0.775889 0.476890 O\n0.624346 0.547653 0.694381 O\n0.847454 0.997735 0.267161 O\n0.152546 0.002265 0.732839 O\n0.124346 0.452347 0.805619 O\n0.391154 0.224111 0.023110 O\n0.608846 0.775889 0.976890 O\n0.108846 0.224111 0.523110 O\n0.652546 0.997735 0.767161 O\n0.375654 0.452347 0.305619 O\n0.347454 0.002265 0.232839 O\n0.875654 0.547653 0.194381 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cs",
"C",
"O"
],
"chemical_system": "C-Cs-O",
"density": 3.598568997595702,
"density_atomic": 0.048997755843343135,
"volume": 653.091135486107,
"volume_molar": 12.290646084392398,
"formula_full": "Cs8 C8 O16",
"formula_reduced": "CsCO2",
"formula_anonymous": "ABC2",
"energy": -220.95341036,
"energy_per_atom": -6.90479407375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.96141036,
"band_gap": 4.1557,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.767000Z",
"spacegroup": 14
},
{
"id": "mp-776616",
"created_at": "2022-09-04T14:41:54.376610Z",
"structure_string": "Li2 V4 F14\n1.0\n5.191472 0.000000 0.000000\n0.000000 5.550870 0.000000\n0.000000 1.828857 10.143613\nLi V F\n2 4 14\ndirect\n0.060003 0.500000 0.750000 Li\n0.939997 0.500000 0.250000 Li\n0.750642 0.929167 0.926601 V\n0.249358 0.929167 0.426601 V\n0.750642 0.070833 0.573399 V\n0.249358 0.070833 0.073399 V\n0.579173 0.000000 0.750000 F\n0.420827 0.000000 0.250000 F\n0.051935 0.846232 0.605557 F\n0.948065 0.846232 0.105557 F\n0.558854 0.782290 0.516400 F\n0.441146 0.782290 0.016400 F\n0.913116 0.666538 0.870019 F\n0.086884 0.666538 0.370019 F\n0.913116 0.333462 0.629981 F\n0.086884 0.333462 0.129981 F\n0.558854 0.217710 0.983600 F\n0.441146 0.217710 0.483600 F\n0.051935 0.153768 0.894443 F\n0.948065 0.153768 0.394443 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.7473511710628866,
"density_atomic": 0.06842042250200012,
"volume": 292.3103843653603,
"volume_molar": 8.801671401289514,
"formula_full": "Li2 V4 F14",
"formula_reduced": "LiV2F7",
"formula_anonymous": "AB2C7",
"energy": -129.75822341,
"energy_per_atom": -6.4879111705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.49022341,
"band_gap": 1.8153,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.177000Z",
"spacegroup": 13
},
{
"id": "mp-760821",
"created_at": "2022-09-04T14:41:54.377381Z",
"structure_string": "Li6 Mn8 O16\n1.0\n6.012395 0.000000 0.000000\n-0.322207 6.010717 0.000000\n-0.005272 -0.107531 8.020089\nLi Mn O\n6 8 16\ndirect\n0.013142 0.486238 0.997888 Li\n0.244621 0.252300 0.748675 Li\n0.751440 0.748007 0.748586 Li\n0.490078 0.010489 0.499212 Li\n0.758571 0.743140 0.247361 Li\n0.249981 0.249563 0.247985 Li\n0.250916 0.749691 0.748457 Mn\n0.001338 0.497818 0.497927 Mn\n0.500964 0.502315 0.497497 Mn\n0.750102 0.248477 0.248297 Mn\n0.997814 0.999248 0.498718 Mn\n0.502710 0.499122 0.997681 Mn\n0.999907 0.996167 0.998587 Mn\n0.499079 0.999350 0.998013 Mn\n0.253431 0.768946 0.989038 O\n0.471847 0.528245 0.750195 O\n0.020892 0.519245 0.737551 O\n0.753170 0.269551 0.488752 O\n0.279575 0.235160 0.997805 O\n0.028555 0.969879 0.745511 O\n0.479820 0.978762 0.759197 O\n0.784925 0.730383 0.498133 O\n0.247272 0.729253 0.507647 O\n0.981876 0.476771 0.258738 O\n0.530530 0.471341 0.245368 O\n0.219227 0.263562 0.498001 O\n0.518105 0.021763 0.236875 O\n0.970285 0.026334 0.251262 O\n0.717349 0.766865 0.998272 O\n0.747346 0.228010 0.007290 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.223247659773224,
"density_atomic": 0.10350665677590822,
"volume": 289.8364311480948,
"volume_molar": 5.8181192858329185,
"formula_full": "Li6 Mn8 O16",
"formula_reduced": "Li3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -225.65160485,
"energy_per_atom": -7.521720161666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.31560485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0007764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.081000Z",
"spacegroup": 1
},
{
"id": "mp-1110565",
"created_at": "2022-09-04T14:41:54.390440Z",
"structure_string": "Cs2 Na1 Au1 Br6\n1.0\n0.000000 5.615668 5.615668\n5.615668 0.000000 5.615668\n5.615668 5.615668 0.000000\nCs Na Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.761497 0.238503 0.238503 Br\n0.238503 0.238503 0.761497 Br\n0.238503 0.761497 0.761497 Br\n0.238503 0.761497 0.238503 Br\n0.761497 0.238503 0.761497 Br\n0.761497 0.761497 0.238503 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Au",
"Br"
],
"chemical_system": "Au-Br-Cs-Na",
"density": 4.525100213482495,
"density_atomic": 0.028233565805455416,
"volume": 354.18834690968276,
"volume_molar": 21.329720806418205,
"formula_full": "Cs2 Na1 Au1 Br6",
"formula_reduced": "Cs2NaAuBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.86521713,
"energy_per_atom": -2.986521713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.66121713,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1733207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.953000Z",
"spacegroup": 225
},
{
"id": "mp-1026764",
"created_at": "2022-09-04T14:41:54.395612Z",
"structure_string": "Ce1 Mg14 Mo1\n1.0\n6.503973 -0.000000 -0.000000\n-3.251987 5.632605 0.000000\n-0.000000 -0.000000 10.274325\nCe Mg Mo\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ce\n0.183260 0.841629 0.125000 Mg\n0.159282 0.829640 0.625000 Mg\n0.658371 0.316740 0.125000 Mg\n0.670360 0.340718 0.625000 Mg\n0.658371 0.841629 0.125000 Mg\n0.670360 0.829640 0.625000 Mg\n0.329642 0.170358 0.393670 Mg\n0.329642 0.170358 0.856330 Mg\n0.329642 0.659285 0.393670 Mg\n0.329642 0.659285 0.856330 Mg\n0.840715 0.170358 0.393670 Mg\n0.840715 0.170358 0.856330 Mg\n0.833333 0.666667 0.359585 Mg\n0.833333 0.666667 0.890415 Mg\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Mo"
],
"chemical_system": "Ce-Mg-Mo",
"density": 2.5425879510276834,
"density_atomic": 0.042508781602246325,
"volume": 376.39281571774103,
"volume_molar": 14.166815733156106,
"formula_full": "Ce1 Mg14 Mo1",
"formula_reduced": "CeMg14Mo",
"formula_anonymous": "ABC14",
"energy": -36.40085012,
"energy_per_atom": -2.2750531325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.40085012,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3172098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.806000Z",
"spacegroup": 187
},
{
"id": "mp-542697",
"created_at": "2022-09-04T14:41:54.401908Z",
"structure_string": "Rb8 Ru4 O16\n1.0\n6.388858 0.000000 0.000000\n0.000000 8.241285 0.000000\n0.000000 0.000000 11.256373\nRb Ru O\n8 4 16\ndirect\n0.750000 0.836625 0.080955 Rb\n0.250000 0.163375 0.919045 Rb\n0.750000 0.336625 0.419045 Rb\n0.250000 0.663375 0.580955 Rb\n0.750000 0.006620 0.704897 Rb\n0.250000 0.993380 0.295103 Rb\n0.750000 0.506620 0.795103 Rb\n0.250000 0.493380 0.204897 Rb\n0.750000 0.279093 0.078597 Ru\n0.250000 0.720907 0.921403 Ru\n0.750000 0.779093 0.421403 Ru\n0.250000 0.220907 0.578597 Ru\n0.750000 0.195008 0.930169 O\n0.250000 0.804992 0.069831 O\n0.750000 0.695008 0.569831 O\n0.250000 0.304992 0.430169 O\n0.750000 0.995842 0.424070 O\n0.250000 0.004158 0.575930 O\n0.750000 0.495842 0.075930 O\n0.250000 0.504158 0.924070 O\n0.979559 0.202533 0.152641 O\n0.479559 0.797467 0.847359 O\n0.520441 0.702533 0.347359 O\n0.020441 0.297467 0.652641 O\n0.020441 0.797467 0.847359 O\n0.520441 0.202533 0.152641 O\n0.479559 0.297467 0.652641 O\n0.979559 0.702533 0.347359 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Ru",
"O"
],
"chemical_system": "O-Rb-Ru",
"density": 3.765614501833842,
"density_atomic": 0.04724342628297638,
"volume": 592.6750492711294,
"volume_molar": 12.747044898752417,
"formula_full": "Rb8 Ru4 O16",
"formula_reduced": "Rb2RuO4",
"formula_anonymous": "AB2C4",
"energy": -172.12151533,
"energy_per_atom": -6.147196976071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.12951533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.998437,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.751000Z",
"spacegroup": 62
},
{
"id": "mp-1222951",
"created_at": "2022-09-04T14:41:54.406523Z",
"structure_string": "La1 Gd3 Br4 O4\n1.0\n3.953375 -8.504924 0.000000\n3.953375 8.504924 0.000000\n0.000000 0.000000 3.951092\nLa Gd Br O\n1 3 4 4\ndirect\n0.074663 0.925337 0.500000 La\n0.566198 0.433802 0.500000 Gd\n0.681353 0.819236 0.000000 Gd\n0.180764 0.318647 0.000000 Gd\n0.835617 0.164383 0.500000 Br\n0.332950 0.667050 0.500000 Br\n0.905287 0.571532 0.000000 Br\n0.428468 0.094713 0.000000 Br\n0.745617 0.748368 0.500000 O\n0.251632 0.254383 0.500000 O\n0.498189 0.501811 0.000000 O\n0.999262 0.000738 0.000000 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"La",
"Gd",
"Br",
"O"
],
"chemical_system": "Br-Gd-La-O",
"density": 6.213945506332101,
"density_atomic": 0.04516433909830871,
"volume": 265.69634892430804,
"volume_molar": 13.33384010533548,
"formula_full": "La1 Gd3 Br4 O4",
"formula_reduced": "LaGd3(BrO)4",
"formula_anonymous": "AB3C4D4",
"energy": -113.48729444,
"energy_per_atom": -9.457274536666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.60329444,
"band_gap": 2.8592,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 21.0116182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.806000Z",
"spacegroup": 38
},
{
"id": "mp-1183985",
"created_at": "2022-09-04T14:41:54.419976Z",
"structure_string": "Ga1 Ge3\n1.0\n0.000000 3.387167 3.387167\n3.387167 0.000000 3.387167\n3.387167 3.387167 0.000000\nGa Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Ge\n0.750000 0.750000 0.750000 Ge\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"Ge"
],
"chemical_system": "Ga-Ge",
"density": 6.145582920846778,
"density_atomic": 0.051465970545962796,
"volume": 77.72125848530756,
"volume_molar": 11.701208966071663,
"formula_full": "Ga1 Ge3",
"formula_reduced": "GaGe3",
"formula_anonymous": "AB3",
"energy": -15.85942321,
"energy_per_atom": -3.9648558025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.85942321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.644000Z",
"spacegroup": 225
},
{
"id": "mp-771775",
"created_at": "2022-09-04T14:41:54.420684Z",
"structure_string": "Li12 V12 Si18 O54\n1.0\n5.044234 -8.736870 0.000000\n5.044234 8.736870 0.000000\n0.000000 0.000000 12.576268\nLi V Si O\n12 12 18 54\ndirect\n0.474405 0.636478 0.184876 Li\n0.627456 0.492211 0.015384 Li\n0.507789 0.135244 0.682050 Li\n0.363522 0.837927 0.851543 Li\n0.864756 0.372544 0.348717 Li\n0.497864 0.698143 0.679776 Li\n0.673697 0.995832 0.747652 Li\n0.162073 0.525595 0.518210 Li\n0.200280 0.502136 0.013109 Li\n0.004168 0.677865 0.414318 Li\n0.322135 0.326303 0.080985 Li\n0.301857 0.799720 0.346442 Li\n0.669234 0.497805 0.493507 V\n0.502195 0.171429 0.160173 V\n0.828571 0.330766 0.826840 V\n0.672485 0.994042 0.244420 V\n0.703818 0.001854 0.002343 V\n0.820592 0.826014 0.839364 V\n0.005422 0.179408 0.172697 V\n0.321556 0.327515 0.577753 V\n0.298036 0.296182 0.335676 V\n0.998146 0.701964 0.669009 V\n0.005958 0.678444 0.911086 V\n0.173986 0.994578 0.506031 V\n0.469632 0.622957 0.916489 Si\n0.622210 0.482702 0.762269 Si\n0.510511 0.180899 0.901875 Si\n0.670388 0.489489 0.235208 Si\n0.377043 0.846675 0.583156 Si\n0.517298 0.139509 0.428936 Si\n0.506704 0.675045 0.436798 Si\n0.819101 0.329612 0.568542 Si\n0.860491 0.377790 0.095602 Si\n0.953572 0.161068 0.447989 Si\n0.802918 0.856623 0.570910 Si\n0.153325 0.530368 0.249823 Si\n0.168341 0.493296 0.770131 Si\n0.053705 0.197082 0.904244 Si\n0.838932 0.792503 0.114656 Si\n0.207497 0.046428 0.781323 Si\n0.143377 0.946295 0.237577 Si\n0.324955 0.831659 0.103465 Si\n0.425121 0.487823 0.439290 O\n0.429780 0.554570 0.035260 O\n0.520200 0.517278 0.846754 O\n0.487179 0.365958 0.232093 O\n0.390451 0.192118 0.446514 O\n0.355806 0.045184 0.841452 O\n0.552307 0.453388 0.643564 O\n0.477232 0.250461 0.006837 O\n0.689378 0.644194 0.174785 O\n0.599668 0.317955 0.808703 O\n0.482722 0.002922 0.513421 O\n0.773229 0.522768 0.340170 O\n0.445430 0.875210 0.701926 O\n0.546612 0.098919 0.310231 O\n0.801666 0.609549 0.779847 O\n0.718287 0.400332 0.142036 O\n0.634042 0.121221 0.898759 O\n0.512177 0.937297 0.105956 O\n0.409613 0.715735 0.525994 O\n0.682045 0.281713 0.475369 O\n0.527398 0.765409 0.327259 O\n0.749539 0.226771 0.673504 O\n0.878779 0.512821 0.565426 O\n0.901081 0.447693 0.976898 O\n0.595925 0.801211 0.898168 O\n0.807882 0.198334 0.113180 O\n0.997078 0.479800 0.180087 O\n0.954816 0.310622 0.508119 O\n0.671997 0.714728 0.494966 O\n0.062703 0.574879 0.772623 O\n0.891258 0.154842 0.327330 O\n0.728810 0.843344 0.687279 O\n0.124790 0.570220 0.368593 O\n0.825868 0.011398 0.512539 O\n0.812760 0.938610 0.130867 O\n0.885474 0.048264 0.895425 O\n0.042731 0.328003 0.828299 O\n0.845158 0.736416 0.993997 O\n0.114534 0.271190 0.020613 O\n0.238012 0.472602 0.660592 O\n0.205286 0.404075 0.231501 O\n0.951736 0.837211 0.562091 O\n0.125849 0.187240 0.464200 O\n0.306122 0.590387 0.859328 O\n0.988602 0.814470 0.179206 O\n0.185530 0.174132 0.845872 O\n0.162789 0.114526 0.228758 O\n0.061390 0.874151 0.797533 O\n0.156656 0.885466 0.353946 O\n0.263584 0.108742 0.660664 O\n0.198789 0.794714 0.564835 O\n0.285272 0.957269 0.161633 O\n0.234591 0.761988 0.993926 O\n0.284265 0.693878 0.192661 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.092048076295346,
"density_atomic": 0.08660408048843168,
"volume": 1108.4928037868076,
"volume_molar": 6.953645516511684,
"formula_full": "Li12 V12 Si18 O54",
"formula_reduced": "Li2V2(SiO3)3",
"formula_anonymous": "A2B2C3D9",
"energy": -763.95656998,
"energy_per_atom": -7.957880937291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -706.45856998,
"band_gap": 1.5265000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0000584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.553000Z",
"spacegroup": 145
},
{
"id": "mp-721077",
"created_at": "2022-09-04T14:41:54.431687Z",
"structure_string": "Cs4 Fe4 H96 Se8 O80\n1.0\n12.776569 0.000000 0.000000\n0.000000 12.776569 0.000000\n0.000000 0.000000 12.776569\nCs Fe H Se O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.218551 0.621354 0.169116 H\n0.781449 0.121354 0.330884 H\n0.281449 0.378646 0.669116 H\n0.718551 0.878646 0.830884 H\n0.169116 0.218551 0.621354 H\n0.330884 0.781449 0.121354 H\n0.669116 0.281449 0.378646 H\n0.830884 0.718551 0.878646 H\n0.621354 0.169116 0.218551 H\n0.121354 0.330884 0.781449 H\n0.378646 0.669116 0.281449 H\n0.878646 0.830884 0.718551 H\n0.781449 0.378646 0.830884 H\n0.218551 0.878646 0.669116 H\n0.718551 0.621354 0.330884 H\n0.281449 0.121354 0.169116 H\n0.830884 0.781449 0.378646 H\n0.669116 0.218551 0.878646 H\n0.330884 0.718551 0.621354 H\n0.169116 0.281449 0.121354 H\n0.378646 0.830884 0.781449 H\n0.878646 0.669116 0.218551 H\n0.621354 0.330884 0.718551 H\n0.121354 0.169116 0.281449 H\n0.218629 0.501629 0.193231 H\n0.781371 0.001629 0.306769 H\n0.281371 0.498371 0.693231 H\n0.718629 0.998371 0.806769 H\n0.193231 0.218629 0.501629 H\n0.306769 0.781371 0.001629 H\n0.693231 0.281371 0.498371 H\n0.806769 0.718629 0.998371 H\n0.501629 0.193231 0.218629 H\n0.001629 0.306769 0.781371 H\n0.498371 0.693231 0.281371 H\n0.998371 0.806769 0.718629 H\n0.781371 0.498371 0.806769 H\n0.218629 0.998371 0.693231 H\n0.718629 0.501629 0.306769 H\n0.281371 0.001629 0.193231 H\n0.806769 0.781371 0.498371 H\n0.693231 0.218629 0.998371 H\n0.306769 0.718629 0.501629 H\n0.193231 0.281371 0.001629 H\n0.498371 0.806769 0.781371 H\n0.998371 0.693231 0.218629 H\n0.501629 0.306769 0.718629 H\n0.001629 0.193231 0.281371 H\n0.581552 0.691728 0.034349 H\n0.418448 0.191728 0.465651 H\n0.918448 0.308272 0.534349 H\n0.081552 0.808272 0.965651 H\n0.034349 0.581552 0.691728 H\n0.465651 0.418448 0.191728 H\n0.534349 0.918448 0.308272 H\n0.965651 0.081552 0.808272 H\n0.691728 0.034349 0.581552 H\n0.191728 0.465651 0.418448 H\n0.308272 0.534349 0.918448 H\n0.808272 0.965651 0.081552 H\n0.418448 0.308272 0.965651 H\n0.581552 0.808272 0.534349 H\n0.081552 0.691728 0.465651 H\n0.918448 0.191728 0.034349 H\n0.965651 0.418448 0.308272 H\n0.534349 0.581552 0.808272 H\n0.465651 0.081552 0.691728 H\n0.034349 0.918448 0.191728 H\n0.308272 0.965651 0.418448 H\n0.808272 0.534349 0.581552 H\n0.691728 0.465651 0.081552 H\n0.191728 0.034349 0.918448 H\n0.454692 0.708073 0.030718 H\n0.545308 0.208073 0.469282 H\n0.045308 0.291927 0.530718 H\n0.954692 0.791927 0.969282 H\n0.030718 0.454692 0.708073 H\n0.469282 0.545308 0.208073 H\n0.530718 0.045308 0.291927 H\n0.969282 0.954692 0.791927 H\n0.708073 0.030718 0.454692 H\n0.208073 0.469282 0.545308 H\n0.291927 0.530718 0.045308 H\n0.791927 0.969282 0.954692 H\n0.545308 0.291927 0.969282 H\n0.454692 0.791927 0.530718 H\n0.954692 0.708073 0.469282 H\n0.045308 0.208073 0.030718 H\n0.969282 0.545308 0.291927 H\n0.530718 0.454692 0.791927 H\n0.469282 0.954692 0.708073 H\n0.030718 0.045308 0.208073 H\n0.291927 0.969282 0.545308 H\n0.791927 0.530718 0.454692 H\n0.708073 0.469282 0.954692 H\n0.208073 0.030718 0.045308 H\n0.188739 0.811261 0.311261 Se\n0.811261 0.311261 0.188739 Se\n0.311261 0.188739 0.811261 Se\n0.688739 0.688739 0.688739 Se\n0.811261 0.188739 0.688739 Se\n0.188739 0.688739 0.811261 Se\n0.688739 0.811261 0.188739 Se\n0.311261 0.311261 0.311261 Se\n0.264952 0.735048 0.235048 O\n0.735048 0.235048 0.264952 O\n0.235048 0.264952 0.735048 O\n0.764952 0.764952 0.764952 O\n0.735048 0.264952 0.764952 O\n0.264952 0.764952 0.735048 O\n0.764952 0.735048 0.264952 O\n0.235048 0.235048 0.235048 O\n0.066823 0.813181 0.262961 O\n0.933177 0.313181 0.237039 O\n0.433177 0.186819 0.762961 O\n0.566823 0.686819 0.737039 O\n0.262961 0.066823 0.813181 O\n0.237039 0.933177 0.313181 O\n0.762961 0.433177 0.186819 O\n0.737039 0.566823 0.686819 O\n0.813181 0.262961 0.066823 O\n0.313181 0.237039 0.933177 O\n0.186819 0.762961 0.433177 O\n0.686819 0.737039 0.566823 O\n0.933177 0.186819 0.737039 O\n0.066823 0.686819 0.762961 O\n0.566823 0.813181 0.237039 O\n0.433177 0.313181 0.262961 O\n0.737039 0.933177 0.186819 O\n0.762961 0.066823 0.686819 O\n0.237039 0.566823 0.813181 O\n0.262961 0.433177 0.313181 O\n0.186819 0.737039 0.933177 O\n0.686819 0.762961 0.066823 O\n0.813181 0.237039 0.566823 O\n0.313181 0.262961 0.433177 O\n0.207581 0.552214 0.135526 O\n0.792419 0.052214 0.364474 O\n0.292419 0.447786 0.635526 O\n0.707581 0.947786 0.864474 O\n0.135526 0.207581 0.552214 O\n0.364474 0.792419 0.052214 O\n0.635526 0.292419 0.447786 O\n0.864474 0.707581 0.947786 O\n0.552214 0.135526 0.207581 O\n0.052214 0.364474 0.792419 O\n0.447786 0.635526 0.292419 O\n0.947786 0.864474 0.707581 O\n0.792419 0.447786 0.864474 O\n0.207581 0.947786 0.635526 O\n0.707581 0.552214 0.364474 O\n0.292419 0.052214 0.135526 O\n0.864474 0.792419 0.447786 O\n0.635526 0.207581 0.947786 O\n0.364474 0.707581 0.552214 O\n0.135526 0.292419 0.052214 O\n0.447786 0.864474 0.792419 O\n0.947786 0.635526 0.207581 O\n0.552214 0.364474 0.707581 O\n0.052214 0.135526 0.292419 O\n0.514215 0.657931 0.012390 O\n0.485785 0.157931 0.487610 O\n0.985785 0.342069 0.512390 O\n0.014215 0.842069 0.987610 O\n0.012390 0.514215 0.657931 O\n0.487610 0.485785 0.157931 O\n0.512390 0.985785 0.342069 O\n0.987610 0.014215 0.842069 O\n0.657931 0.012390 0.514215 O\n0.157931 0.487610 0.485785 O\n0.342069 0.512390 0.985785 O\n0.842069 0.987610 0.014215 O\n0.485785 0.342069 0.987610 O\n0.514215 0.842069 0.512390 O\n0.014215 0.657931 0.487610 O\n0.985785 0.157931 0.012390 O\n0.987610 0.485785 0.342069 O\n0.512390 0.514215 0.842069 O\n0.487610 0.014215 0.657931 O\n0.012390 0.985785 0.157931 O\n0.342069 0.987610 0.485785 O\n0.842069 0.512390 0.514215 O\n0.657931 0.487610 0.014215 O\n0.157931 0.012390 0.985785 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Fe",
"H",
"Se",
"O"
],
"chemical_system": "Cs-Fe-H-O-Se",
"density": 2.2001358385769088,
"density_atomic": 0.09205735542708064,
"volume": 2085.656264067728,
"volume_molar": 6.541726874578952,
"formula_full": "Cs4 Fe4 H96 Se8 O80",
"formula_reduced": "CsFeH24(SeO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1040.85065007,
"energy_per_atom": -5.42109713578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -976.86665007,
"band_gap": 2.9045,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0000063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.101000Z",
"spacegroup": 205
},
{
"id": "mp-1112289",
"created_at": "2022-09-04T14:41:54.436521Z",
"structure_string": "K2 Ag1 Au1 F6\n1.0\n0.000000 4.448333 4.448333\n4.448333 0.000000 4.448333\n4.448333 4.448333 0.000000\nK Ag Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n0.751876 0.248124 0.248124 F\n0.248124 0.248124 0.751876 F\n0.248124 0.751876 0.751876 F\n0.248124 0.751876 0.248124 F\n0.751876 0.248124 0.751876 F\n0.751876 0.751876 0.248124 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ag",
"Au",
"F"
],
"chemical_system": "Ag-Au-F-K",
"density": 4.688162500821145,
"density_atomic": 0.05680389706395409,
"volume": 176.04425958207145,
"volume_molar": 10.601633111932129,
"formula_full": "K2 Ag1 Au1 F6",
"formula_reduced": "K2AgAuF6",
"formula_anonymous": "ABC2D6",
"energy": -39.94064886,
"energy_per_atom": -3.9940648860000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.16864886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.516000Z",
"spacegroup": 225
},
{
"id": "mp-561744",
"created_at": "2022-09-04T14:41:54.443429Z",
"structure_string": "Na8 Co2 Au2 O10\n1.0\n2.929667 -4.801559 0.000000\n2.929667 4.801559 0.000000\n0.000000 0.000000 10.620633\nNa Co Au O\n8 2 2 10\ndirect\n0.360244 0.991748 0.250000 Na\n0.991748 0.360244 0.250000 Na\n0.670914 0.329086 0.000000 Na\n0.670914 0.329086 0.500000 Na\n0.329086 0.670914 0.000000 Na\n0.639756 0.008252 0.750000 Na\n0.329086 0.670914 0.500000 Na\n0.008252 0.639756 0.750000 Na\n0.730571 0.730571 0.250000 Co\n0.269429 0.269429 0.750000 Co\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.013945 0.291786 0.617646 O\n0.291786 0.013945 0.882354 O\n0.708214 0.986055 0.382354 O\n0.708214 0.986055 0.117646 O\n0.430412 0.430412 0.250000 O\n0.569588 0.569588 0.750000 O\n0.986055 0.708214 0.382354 O\n0.291786 0.013945 0.617646 O\n0.986055 0.708214 0.117646 O\n0.013945 0.291786 0.882354 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Co",
"Au",
"O"
],
"chemical_system": "Au-Co-Na-O",
"density": 4.755493934660065,
"density_atomic": 0.0736277882102939,
"volume": 298.8002292988095,
"volume_molar": 8.179168363444122,
"formula_full": "Na8 Co2 Au2 O10",
"formula_reduced": "Na4CoAuO5",
"formula_anonymous": "ABC4D5",
"energy": -112.54027975,
"energy_per_atom": -5.115467261363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.39427975,
"band_gap": 0.8874,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992698,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.757000Z",
"spacegroup": 63
}
]
}