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_theoretical&page=12170",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12168",
"results": [
{
"id": "mp-30807",
"created_at": "2022-09-04T14:48:10.994684Z",
"structure_string": "Zr1 Ni4 Sn1\n1.0\n0.000000 3.463763 3.463763\n3.463763 0.000000 3.463763\n3.463763 3.463763 0.000000\nZr Ni Sn\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.625367 0.625367 0.625367 Ni\n0.123900 0.625367 0.625367 Ni\n0.625367 0.123900 0.625367 Ni\n0.625367 0.625367 0.123900 Ni\n0.250000 0.250000 0.250000 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-Zr",
"density": 8.884830501653575,
"density_atomic": 0.07218995123293104,
"volume": 83.11406085647788,
"volume_molar": 8.342076226881932,
"formula_full": "Zr1 Ni4 Sn1",
"formula_reduced": "ZrNi4Sn",
"formula_anonymous": "ABC4",
"energy": -37.92525796,
"energy_per_atom": -6.320876326666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.92525796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.290189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.703000Z",
"spacegroup": 216
},
{
"id": "mp-604964",
"created_at": "2022-09-04T14:48:20.133662Z",
"structure_string": "P4 H36 C4 N16 O16\n1.0\n6.904773 0.000000 0.000000\n1.177651 7.467988 0.000000\n2.323011 0.392529 14.141062\nP H C N O\n4 36 4 16 16\ndirect\n0.688329 0.016304 0.869098 P\n0.280056 0.000112 0.621393 P\n0.311671 0.983696 0.130902 P\n0.719944 0.999888 0.378607 P\n0.560314 0.155909 0.501966 H\n0.933350 0.274671 0.637174 H\n0.439686 0.844091 0.498034 H\n0.063129 0.731108 0.859454 H\n0.297494 0.282186 0.854850 H\n0.468527 0.989883 0.737112 H\n0.085940 0.179258 0.377235 H\n0.026840 0.997880 0.237825 H\n0.609433 0.378919 0.223361 H\n0.305543 0.277111 0.356403 H\n0.396209 0.642393 0.286906 H\n0.772519 0.382375 0.906506 H\n0.066650 0.725329 0.362826 H\n0.599774 0.364298 0.598509 H\n0.402496 0.654850 0.888022 H\n0.229894 0.382148 0.100917 H\n0.914060 0.820742 0.622765 H\n0.603791 0.357607 0.713094 H\n0.782054 0.371521 0.403640 H\n0.223810 0.393677 0.603697 H\n0.924136 0.811090 0.120240 H\n0.558668 0.156088 0.002066 H\n0.776190 0.606323 0.396303 H\n0.227481 0.617625 0.093494 H\n0.531473 0.010117 0.262888 H\n0.217946 0.628479 0.596360 H\n0.075864 0.188910 0.879760 H\n0.390567 0.621081 0.776639 H\n0.770106 0.617852 0.899083 H\n0.936871 0.268892 0.140546 H\n0.597504 0.345150 0.111978 H\n0.441332 0.843912 0.997934 H\n0.973160 0.002120 0.762175 H\n0.702506 0.717814 0.145150 H\n0.400226 0.635702 0.401491 H\n0.694457 0.722889 0.643597 H\n0.043498 0.462664 0.875371 C\n0.949255 0.545561 0.627318 C\n0.956502 0.537336 0.124629 C\n0.050745 0.454439 0.372682 C\n0.859043 0.394789 0.134036 N\n0.651628 0.422364 0.155272 N\n0.147171 0.297614 0.872631 N\n0.155010 0.289845 0.369601 N\n0.844990 0.710155 0.630399 N\n0.851741 0.479415 0.381508 N\n0.148259 0.520585 0.618492 N\n0.145023 0.598073 0.366454 N\n0.646857 0.425235 0.651021 N\n0.852829 0.702386 0.127369 N\n0.353143 0.574765 0.348979 N\n0.854977 0.401927 0.633546 N\n0.154864 0.510262 0.112789 N\n0.348372 0.577636 0.844728 N\n0.845136 0.489738 0.887211 N\n0.140957 0.605211 0.865964 N\n0.378766 0.155211 0.084828 O\n0.597673 0.093034 0.299530 O\n0.635313 0.834792 0.422392 O\n0.922841 0.979738 0.833713 O\n0.621234 0.844789 0.915172 O\n0.577411 0.101944 0.790754 O\n0.364687 0.165208 0.577608 O\n0.678291 0.159250 0.949471 O\n0.942179 0.968473 0.339991 O\n0.402327 0.906966 0.700470 O\n0.321709 0.840750 0.050529 O\n0.690339 0.152569 0.455308 O\n0.077159 0.020262 0.166287 O\n0.057821 0.031527 0.660009 O\n0.422589 0.898056 0.209246 O\n0.309661 0.847431 0.544692 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P",
"density": 1.5674917207978354,
"density_atomic": 0.10422659479611227,
"volume": 729.1804951382222,
"volume_molar": 5.777931027853777,
"formula_full": "P4 H36 C4 N16 O16",
"formula_reduced": "PH9C(NO)4",
"formula_anonymous": "ABC4D4E9",
"energy": -469.07316631,
"energy_per_atom": -6.17201534618421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -452.30516631,
"band_gap": 5.0002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:53.914000Z",
"spacegroup": 2
},
{
"id": "mp-1198321",
"created_at": "2022-09-04T14:48:14.737268Z",
"structure_string": "Er6 Ge26 Ru8\n1.0\n9.044625 0.000000 0.000000\n0.000000 9.044625 0.000000\n0.000000 0.000000 9.044625\nEr Ge Ru\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Er\n0.500000 0.250000 0.000000 Er\n0.750000 0.000000 0.500000 Er\n0.000000 0.500000 0.250000 Er\n0.500000 0.750000 0.000000 Er\n0.250000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.807100 0.350512 0.500000 Ge\n0.649488 0.500000 0.807100 Ge\n0.500000 0.192900 0.649488 Ge\n0.192900 0.649488 0.500000 Ge\n0.350512 0.500000 0.192900 Ge\n0.500000 0.807100 0.350512 Ge\n0.807100 0.649488 0.500000 Ge\n0.649488 0.500000 0.192900 Ge\n0.192900 0.350512 0.500000 Ge\n0.350512 0.500000 0.807100 Ge\n0.500000 0.807100 0.649488 Ge\n0.500000 0.192900 0.350512 Ge\n0.307100 0.000000 0.850512 Ge\n0.149488 0.307100 0.000000 Ge\n0.000000 0.149488 0.692900 Ge\n0.692900 0.000000 0.149488 Ge\n0.850512 0.692900 0.000000 Ge\n0.000000 0.850512 0.307100 Ge\n0.307100 0.000000 0.149488 Ge\n0.149488 0.692900 0.000000 Ge\n0.692900 0.000000 0.850512 Ge\n0.850512 0.307100 0.000000 Ge\n0.000000 0.149488 0.307100 Ge\n0.000000 0.850512 0.692900 Ge\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Er",
"Ge",
"Ru"
],
"chemical_system": "Er-Ge-Ru",
"density": 8.30553511921592,
"density_atomic": 0.0540615253997715,
"volume": 739.8977314126817,
"volume_molar": 11.139420716429605,
"formula_full": "Er6 Ge26 Ru8",
"formula_reduced": "Er3Ge13Ru4",
"formula_anonymous": "A3B4C13",
"energy": -239.13035794,
"energy_per_atom": -5.978258948500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.13035794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:45.474000Z",
"spacegroup": 223
},
{
"id": "mp-1196789",
"created_at": "2022-09-04T14:48:11.087353Z",
"structure_string": "Pr32 Mo42 O112\n1.0\n0.114446 0.000000 -13.753163\n0.000000 -13.781439 0.000000\n-13.565554 0.000000 2.545591\nPr Mo O\n32 42 112\ndirect\n0.229176 0.620012 0.630590 Pr\n0.270824 0.120012 0.369410 Pr\n0.770824 0.379988 0.369410 Pr\n0.729176 0.879988 0.630590 Pr\n0.227843 0.802278 0.867360 Pr\n0.272157 0.302278 0.132640 Pr\n0.772157 0.197722 0.132640 Pr\n0.727843 0.697722 0.867360 Pr\n0.430901 0.812113 0.683925 Pr\n0.069099 0.312113 0.316075 Pr\n0.569099 0.187887 0.316075 Pr\n0.930901 0.687887 0.683925 Pr\n0.453436 0.612489 0.893771 Pr\n0.046564 0.112489 0.106229 Pr\n0.546564 0.387511 0.106229 Pr\n0.953436 0.887511 0.893771 Pr\n0.854974 0.664985 0.350845 Pr\n0.645026 0.164985 0.649155 Pr\n0.145026 0.335015 0.649155 Pr\n0.354974 0.835015 0.350845 Pr\n0.372422 0.586589 0.148859 Pr\n0.127578 0.086589 0.851141 Pr\n0.627578 0.413411 0.851141 Pr\n0.872422 0.913411 0.148859 Pr\n0.363357 0.330678 0.873027 Pr\n0.136643 0.830678 0.126973 Pr\n0.636643 0.669322 0.126973 Pr\n0.863357 0.169322 0.873027 Pr\n0.140318 0.627695 0.309029 Pr\n0.359682 0.127695 0.690971 Pr\n0.859682 0.372305 0.690971 Pr\n0.640318 0.872305 0.309029 Pr\n0.270671 0.419662 0.473206 Mo\n0.229329 0.919662 0.526794 Mo\n0.729329 0.580338 0.526794 Mo\n0.770671 0.080338 0.473206 Mo\n0.426494 0.276374 0.519624 Mo\n0.073506 0.776374 0.480376 Mo\n0.573506 0.723626 0.480376 Mo\n0.926494 0.223626 0.519624 Mo\n0.430730 0.439343 0.652520 Mo\n0.069270 0.939343 0.347480 Mo\n0.569270 0.560657 0.347480 Mo\n0.930730 0.060657 0.652520 Mo\n0.415645 0.402397 0.348037 Mo\n0.084355 0.902397 0.651963 Mo\n0.584355 0.597603 0.651963 Mo\n0.915645 0.097603 0.348037 Mo\n0.416151 0.573089 0.478837 Mo\n0.083849 0.073089 0.521163 Mo\n0.583849 0.426911 0.521163 Mo\n0.916151 0.926911 0.478837 Mo\n0.227658 0.496808 0.954790 Mo\n0.272342 0.996808 0.045210 Mo\n0.772342 0.503192 0.045210 Mo\n0.727658 0.003192 0.954790 Mo\n0.078471 0.509489 0.791316 Mo\n0.421529 0.009489 0.208684 Mo\n0.921529 0.490511 0.208684 Mo\n0.578471 0.990511 0.791316 Mo\n0.065412 0.346003 0.925619 Mo\n0.434588 0.846003 0.074381 Mo\n0.934588 0.653997 0.074381 Mo\n0.565412 0.153997 0.925619 Mo\n0.081870 0.644820 0.952078 Mo\n0.418130 0.144820 0.047922 Mo\n0.918130 0.355180 0.047922 Mo\n0.581870 0.855180 0.952078 Mo\n0.920584 0.510619 0.909052 Mo\n0.579416 0.010619 0.090948 Mo\n0.079416 0.489381 0.090948 Mo\n0.420584 0.989381 0.909052 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 -0.000000 0.500000 Mo\n0.268298 0.397836 0.329220 O\n0.231702 0.897836 0.670780 O\n0.731702 0.602164 0.670780 O\n0.768298 0.102164 0.329220 O\n0.276890 0.440268 0.620534 O\n0.223110 0.940268 0.379466 O\n0.723110 0.559732 0.379466 O\n0.776890 0.059732 0.620534 O\n0.260801 0.568421 0.459311 O\n0.239199 0.068421 0.540689 O\n0.739199 0.431579 0.540689 O\n0.760801 0.931579 0.459311 O\n0.274491 0.268452 0.484969 O\n0.225509 0.768452 0.515031 O\n0.725509 0.731548 0.515031 O\n0.774491 0.231548 0.484969 O\n0.112403 0.414098 0.462220 O\n0.387597 0.914098 0.537780 O\n0.887597 0.585902 0.537780 O\n0.612403 0.085902 0.462220 O\n0.417548 0.253410 0.369130 O\n0.082452 0.753410 0.630870 O\n0.582452 0.746590 0.630870 O\n0.917548 0.246590 0.369130 O\n0.429127 0.286333 0.665083 O\n0.070873 0.786333 0.334917 O\n0.570873 0.713667 0.334917 O\n0.929127 0.213667 0.665083 O\n0.573620 0.278372 0.529982 O\n0.926380 0.778372 0.470018 O\n0.426380 0.721628 0.470018 O\n0.073620 0.221628 0.529982 O\n0.441174 0.124266 0.547716 O\n0.058826 0.624266 0.452284 O\n0.558826 0.875734 0.452284 O\n0.941174 0.375734 0.547716 O\n0.426100 0.597431 0.634070 O\n0.073900 0.097431 0.365930 O\n0.573900 0.402569 0.365930 O\n0.926100 0.902569 0.634070 O\n0.591316 0.446633 0.675159 O\n0.908684 0.946633 0.324841 O\n0.408684 0.553367 0.324841 O\n0.091316 0.053367 0.675159 O\n0.454328 0.452931 0.804647 O\n0.045672 0.952931 0.195353 O\n0.545672 0.547069 0.195353 O\n0.954328 0.047069 0.804647 O\n0.415361 0.393486 0.203398 O\n0.084639 0.893486 0.796602 O\n0.584639 0.606514 0.796602 O\n0.915361 0.106514 0.203398 O\n0.237027 0.641499 0.971851 O\n0.262973 0.141499 0.028149 O\n0.762973 0.358501 0.028149 O\n0.737027 0.858501 0.971851 O\n0.218211 0.345204 0.955345 O\n0.281789 0.845204 0.044655 O\n0.781789 0.654796 0.044655 O\n0.718211 0.154796 0.955345 O\n0.232314 0.478573 0.105713 O\n0.267686 0.978573 0.894287 O\n0.767686 0.521427 0.894287 O\n0.732314 0.021427 0.105713 O\n0.236245 0.485653 0.813894 O\n0.263755 0.985653 0.186106 O\n0.763755 0.514347 0.186106 O\n0.736245 0.014347 0.813894 O\n0.386634 0.495268 0.992703 O\n0.113366 0.995268 0.007297 O\n0.613366 0.504732 0.007297 O\n0.886634 0.004732 0.992703 O\n0.083550 0.661967 0.805555 O\n0.416450 0.161967 0.194445 O\n0.916450 0.338033 0.194445 O\n0.583550 0.838033 0.805555 O\n0.052572 0.359080 0.774706 O\n0.447428 0.859080 0.225294 O\n0.947428 0.640920 0.225294 O\n0.552572 0.140920 0.774706 O\n0.921225 0.527061 0.756313 O\n0.578775 0.027061 0.243687 O\n0.078775 0.472939 0.243687 O\n0.421225 0.972939 0.756313 O\n0.089695 0.517725 0.641101 O\n0.410305 0.017725 0.358899 O\n0.910305 0.482275 0.358899 O\n0.589695 0.982275 0.641101 O\n0.076495 0.334388 0.082082 O\n0.423505 0.834388 0.917918 O\n0.923505 0.665612 0.917918 O\n0.576495 0.165612 0.082082 O\n0.906119 0.352693 0.889512 O\n0.593881 0.852693 0.110488 O\n0.093881 0.647307 0.110488 O\n0.406119 0.147307 0.889512 O\n0.046673 0.196995 0.930913 O\n0.453327 0.696995 0.069087 O\n0.953327 0.803005 0.069087 O\n0.546673 0.303005 0.930913 O\n0.095653 0.791049 0.959403 O\n0.404347 0.291049 0.040597 O\n0.904347 0.208951 0.040597 O\n0.595653 0.708951 0.959403 O\n0.747838 0.269769 0.750550 O\n0.752162 0.769769 0.249450 O\n0.252162 0.730231 0.249450 O\n0.247838 0.230231 0.750550 O\n0.826805 0.792174 0.761286 O\n0.673195 0.292174 0.238714 O\n0.173195 0.207826 0.238714 O\n0.326805 0.707826 0.761286 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Pr",
"density": 6.682095175646507,
"density_atomic": 0.07245309538278498,
"volume": 2567.178103534746,
"volume_molar": 8.311778438428007,
"formula_full": "Pr32 Mo42 O112",
"formula_reduced": "Pr16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1631.79083585,
"energy_per_atom": -8.773069009946235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.36283585,
"band_gap": 0.8094000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.673000Z",
"spacegroup": 14
},
{
"id": "mp-1104279",
"created_at": "2022-09-04T14:48:20.523783Z",
"structure_string": "Tb6 Ga2 Co6\n1.0\n2.021147 -5.035573 0.000000\n2.021147 5.035573 0.000000\n0.000000 0.000000 13.032444\nTb Ga Co\n6 2 6\ndirect\n0.792158 0.207842 0.395415 Tb\n0.207842 0.792158 0.604585 Tb\n0.792158 0.207842 0.104585 Tb\n0.207842 0.792158 0.895415 Tb\n0.507046 0.492954 0.250000 Tb\n0.492954 0.507046 0.750000 Tb\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.084500 0.915500 0.406569 Co\n0.915500 0.084500 0.593431 Co\n0.084500 0.915500 0.093431 Co\n0.915500 0.084500 0.906569 Co\n0.207638 0.792362 0.250000 Co\n0.792362 0.207638 0.750000 Co\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Tb",
"density": 9.055117245659135,
"density_atomic": 0.052774651606186614,
"volume": 265.2788710851257,
"volume_molar": 11.411047873775148,
"formula_full": "Tb6 Ga2 Co6",
"formula_reduced": "Tb3GaCo3",
"formula_anonymous": "AB3C3",
"energy": -81.24622091,
"energy_per_atom": -5.803301493571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.24622091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015647,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:13.495000Z",
"spacegroup": 63
},
{
"id": "mp-557632",
"created_at": "2022-09-04T14:48:11.118603Z",
"structure_string": "K4 Li2 B2 O6\n1.0\n3.082751 4.428444 0.000000\n-3.082751 4.428444 0.000000\n0.000000 1.607911 7.264109\nK Li B O\n4 2 2 6\ndirect\n0.159434 0.493524 0.675060 K\n0.835369 0.164631 0.500000 K\n0.002347 0.997653 0.000000 K\n0.506476 0.840566 0.324940 K\n0.730789 0.541096 0.031705 Li\n0.458904 0.269211 0.968295 Li\n0.509600 0.786216 0.783450 B\n0.213784 0.490400 0.216550 B\n0.628426 0.506752 0.787197 O\n0.493248 0.371574 0.212803 O\n0.324433 0.936997 0.666192 O\n0.095127 0.422142 0.086530 O\n0.577858 0.904873 0.913470 O\n0.063003 0.675567 0.333808 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Li",
"B",
"O"
],
"chemical_system": "B-K-Li-O",
"density": 2.4103447034901753,
"density_atomic": 0.07058722085303853,
"volume": 198.33618367193938,
"volume_molar": 8.531488684811661,
"formula_full": "K4 Li2 B2 O6",
"formula_reduced": "K2LiBO3",
"formula_anonymous": "ABC2D3",
"energy": -84.19209079,
"energy_per_atom": -6.0137207707142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.07009079,
"band_gap": 3.5239000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002755,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:38.535000Z",
"spacegroup": 5
},
{
"id": "mp-640383",
"created_at": "2022-09-04T14:48:20.150181Z",
"structure_string": "Ho20 Ni4 Sb8\n1.0\n7.881841 0.000000 0.000000\n0.000000 8.814543 0.000000\n0.000000 0.000000 12.023210\nHo Ni Sb\n20 4 8\ndirect\n0.320247 0.543304 0.434930 Ho\n0.872903 0.250000 0.801126 Ho\n0.179753 0.543304 0.934930 Ho\n0.320247 0.956696 0.434930 Ho\n0.127097 0.750000 0.198874 Ho\n0.840655 0.750000 0.792769 Ho\n0.372903 0.750000 0.698874 Ho\n0.955236 0.750000 0.500655 Ho\n0.455236 0.250000 0.999345 Ho\n0.679753 0.456696 0.565070 Ho\n0.820247 0.043304 0.065070 Ho\n0.659345 0.750000 0.292769 Ho\n0.544764 0.750000 0.000655 Ho\n0.044764 0.250000 0.499345 Ho\n0.679753 0.043304 0.565070 Ho\n0.179753 0.956696 0.934930 Ho\n0.627097 0.250000 0.301126 Ho\n0.340655 0.250000 0.707231 Ho\n0.820247 0.456696 0.065070 Ho\n0.159345 0.250000 0.207231 Ho\n0.917177 0.750000 0.016355 Ni\n0.582823 0.750000 0.516355 Ni\n0.082823 0.250000 0.983645 Ni\n0.417177 0.250000 0.483645 Ni\n0.929292 0.490542 0.326903 Sb\n0.429292 0.509458 0.173097 Sb\n0.429292 0.990542 0.173097 Sb\n0.570708 0.490542 0.826903 Sb\n0.070708 0.509458 0.673097 Sb\n0.570708 0.009458 0.826903 Sb\n0.929292 0.009458 0.326903 Sb\n0.070708 0.990542 0.673097 Sb\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ho",
"Ni",
"Sb"
],
"chemical_system": "Ho-Ni-Sb",
"density": 8.960517159926136,
"density_atomic": 0.038309111127326566,
"volume": 835.3104276850171,
"volume_molar": 15.719865543171796,
"formula_full": "Ho20 Ni4 Sb8",
"formula_reduced": "Ho5NiSb2",
"formula_anonymous": "AB2C5",
"energy": -172.61312281,
"energy_per_atom": -5.3941600878125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.07712281,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010198,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:56.106000Z",
"spacegroup": 62
},
{
"id": "mp-540549",
"created_at": "2022-09-04T14:48:10.925320Z",
"structure_string": "Al6 P18 O54\n1.0\n9.483424 6.531220 0.000000\n-9.483424 6.531220 0.000000\n0.000000 5.597149 7.514155\nAl P O\n6 18 54\ndirect\n0.419342 0.594995 0.485792 Al\n0.594995 0.419342 0.985792 Al\n0.085609 0.924944 0.489516 Al\n0.924944 0.085609 0.989516 Al\n0.741961 0.232755 0.519162 Al\n0.232755 0.741961 0.019162 Al\n0.618998 0.674976 0.651597 P\n0.674976 0.618998 0.151597 P\n0.267096 0.995427 0.679117 P\n0.995427 0.267096 0.179117 P\n0.932821 0.326100 0.685281 P\n0.326100 0.932821 0.185281 P\n0.843045 0.905973 0.807771 P\n0.905973 0.843045 0.307771 P\n0.494297 0.220670 0.831952 P\n0.220670 0.494297 0.331952 P\n0.162964 0.560430 0.832505 P\n0.560430 0.162964 0.332505 P\n0.583490 0.881451 0.774649 P\n0.881451 0.583490 0.274649 P\n0.284169 0.252849 0.719637 P\n0.252849 0.284169 0.219637 P\n0.938001 0.573711 0.736571 P\n0.573711 0.938001 0.236571 P\n0.806890 0.233035 0.679184 O\n0.233035 0.806890 0.179184 O\n0.514732 0.588478 0.613552 O\n0.588478 0.514732 0.113552 O\n0.141432 0.921456 0.659853 O\n0.921456 0.141432 0.159853 O\n0.077017 0.370921 0.521091 O\n0.370921 0.077017 0.021091 O\n0.764196 0.809205 0.466941 O\n0.809205 0.764196 0.966941 O\n0.412465 0.037447 0.517785 O\n0.037447 0.412465 0.017785 O\n0.934150 0.258701 0.852315 O\n0.258701 0.934150 0.352315 O\n0.652629 0.593823 0.777431 O\n0.593823 0.652629 0.277431 O\n0.259286 0.916282 0.849203 O\n0.916282 0.259286 0.349203 O\n0.132712 0.180895 0.870571 O\n0.180895 0.132712 0.370571 O\n0.792691 0.481857 0.907379 O\n0.481857 0.792691 0.407379 O\n0.437608 0.828824 0.922116 O\n0.828824 0.437608 0.422116 O\n0.348497 0.398177 0.561508 O\n0.398177 0.348497 0.061508 O\n0.977438 0.718128 0.600917 O\n0.718128 0.977438 0.100917 O\n0.664633 0.029445 0.612167 O\n0.029445 0.664633 0.112167 O\n0.246618 0.534386 0.698629 O\n0.534386 0.246618 0.198629 O\n0.913126 0.912663 0.635553 O\n0.912663 0.913126 0.135553 O\n0.560366 0.186475 0.696697 O\n0.186475 0.560366 0.196697 O\n0.248427 0.671979 0.863232 O\n0.671979 0.248427 0.363232 O\n0.928174 0.034828 0.815524 O\n0.034828 0.928174 0.315524 O\n0.597810 0.327132 0.853059 O\n0.327132 0.597810 0.353059 O\n0.153597 0.298045 0.138447 O\n0.298045 0.153597 0.638447 O\n0.762217 0.558374 0.219451 O\n0.558374 0.762217 0.719451 O\n0.482448 0.953516 0.141454 O\n0.953516 0.482448 0.641454 O\n0.273754 0.392549 0.291848 O\n0.392549 0.273754 0.791848 O\n0.870637 0.680836 0.361675 O\n0.680836 0.870637 0.861675 O\n0.609217 0.063898 0.279069 O\n0.063898 0.609217 0.779069 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 2.8246580082790103,
"density_atomic": 0.08379632580080387,
"volume": 930.8284015389579,
"volume_molar": 7.186640586504366,
"formula_full": "Al6 P18 O54",
"formula_reduced": "Al(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -607.1302393999999,
"energy_per_atom": -7.783721017948717,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.0322394,
"band_gap": 5.625,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.746000Z",
"spacegroup": 9
},
{
"id": "mp-1197996",
"created_at": "2022-09-04T14:48:10.929935Z",
"structure_string": "Sr10 Sb44 O76\n1.0\n12.216680 0.000000 0.000000\n0.000000 11.920117 0.000000\n0.000000 11.509583 16.630185\nSr Sb O\n10 44 76\ndirect\n0.681448 0.168614 0.666799 Sr\n0.818552 0.168614 0.166799 Sr\n0.318552 0.831386 0.333201 Sr\n0.181448 0.831386 0.833201 Sr\n0.349089 0.148264 0.669361 Sr\n0.150911 0.148264 0.169361 Sr\n0.650911 0.851736 0.330639 Sr\n0.849089 0.851736 0.830639 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.360731 0.464197 0.678917 Sb\n0.139269 0.464197 0.178917 Sb\n0.639269 0.535803 0.321083 Sb\n0.860731 0.535803 0.821083 Sb\n0.660299 0.490901 0.663666 Sb\n0.839701 0.490901 0.163666 Sb\n0.339701 0.509099 0.336334 Sb\n0.160299 0.509099 0.836334 Sb\n0.149698 0.145483 0.830257 Sb\n0.350302 0.145483 0.330257 Sb\n0.850302 0.854517 0.169743 Sb\n0.649698 0.854517 0.669743 Sb\n0.680586 0.850595 0.997374 Sb\n0.819414 0.850595 0.497374 Sb\n0.319414 0.149405 0.002626 Sb\n0.180586 0.149405 0.502626 Sb\n0.466250 0.491048 0.845024 Sb\n0.033750 0.491048 0.345024 Sb\n0.533750 0.508952 0.154976 Sb\n0.966250 0.508952 0.654976 Sb\n0.831026 0.179823 0.502826 Sb\n0.668974 0.179823 0.002826 Sb\n0.168974 0.820177 0.497174 Sb\n0.331026 0.820177 0.997174 Sb\n0.008315 0.835301 0.987588 Sb\n0.491685 0.835301 0.487588 Sb\n0.991685 0.164699 0.012412 Sb\n0.508315 0.164699 0.512412 Sb\n0.509114 0.185374 0.817416 Sb\n0.990886 0.185374 0.317416 Sb\n0.490886 0.814626 0.182584 Sb\n0.009114 0.814626 0.682584 Sb\n0.869903 0.198779 0.807063 Sb\n0.630097 0.198779 0.307063 Sb\n0.130097 0.801221 0.192937 Sb\n0.369903 0.801221 0.692937 Sb\n0.034040 0.144294 0.655660 Sb\n0.465960 0.144294 0.155660 Sb\n0.965960 0.855706 0.344340 Sb\n0.534040 0.855706 0.844340 Sb\n0.802591 0.507574 0.494832 Sb\n0.697409 0.507574 0.994832 Sb\n0.197409 0.492426 0.505168 Sb\n0.302591 0.492426 0.005168 Sb\n0.018810 0.940093 0.723108 O\n0.481190 0.940093 0.223108 O\n0.981190 0.059907 0.276892 O\n0.518810 0.059907 0.776892 O\n0.683005 0.461367 0.574756 O\n0.816995 0.461367 0.074756 O\n0.316995 0.538633 0.425244 O\n0.183005 0.538633 0.925244 O\n0.017350 0.292916 0.763834 O\n0.482650 0.292916 0.263834 O\n0.982650 0.707084 0.236166 O\n0.517350 0.707084 0.736166 O\n0.155510 0.100958 0.748994 O\n0.344490 0.100958 0.248994 O\n0.844490 0.899042 0.251006 O\n0.655510 0.899042 0.751006 O\n0.851014 0.105737 0.753983 O\n0.648986 0.105737 0.253983 O\n0.148986 0.894263 0.246017 O\n0.351014 0.894263 0.746017 O\n0.629515 0.286712 0.738174 O\n0.870485 0.286712 0.238174 O\n0.370485 0.713288 0.261826 O\n0.129515 0.713288 0.761826 O\n0.496380 0.528048 0.614964 O\n0.003620 0.528048 0.114964 O\n0.503620 0.471952 0.385036 O\n0.996380 0.471952 0.885036 O\n0.330867 0.605206 0.799576 O\n0.169133 0.605206 0.299576 O\n0.669133 0.394794 0.200424 O\n0.830867 0.394794 0.700424 O\n0.014234 0.760561 0.923369 O\n0.485766 0.760561 0.423369 O\n0.985766 0.239439 0.076631 O\n0.514234 0.239439 0.576631 O\n0.380810 0.260456 0.742317 O\n0.119190 0.260456 0.242317 O\n0.619190 0.739544 0.257683 O\n0.880810 0.739544 0.757683 O\n0.471962 0.419477 0.777608 O\n0.028038 0.419477 0.277608 O\n0.528038 0.580523 0.222392 O\n0.971962 0.580523 0.722392 O\n0.974659 0.127052 0.555719 O\n0.525341 0.127052 0.055719 O\n0.025341 0.872948 0.444281 O\n0.474659 0.872948 0.944281 O\n0.692565 0.582050 0.408416 O\n0.807435 0.582050 0.908416 O\n0.307435 0.417950 0.591584 O\n0.192565 0.417950 0.091584 O\n0.676857 0.850393 0.898892 O\n0.823143 0.850393 0.398892 O\n0.323143 0.149607 0.101108 O\n0.176857 0.149607 0.601108 O\n0.010718 0.036968 0.889214 O\n0.489282 0.036968 0.389214 O\n0.989282 0.963032 0.110786 O\n0.510718 0.963032 0.610786 O\n0.793463 0.313460 0.530296 O\n0.706537 0.313460 0.030296 O\n0.206537 0.686540 0.469704 O\n0.293463 0.686540 0.969704 O\n0.653426 0.655038 0.077110 O\n0.846574 0.655038 0.577110 O\n0.346574 0.344962 0.922890 O\n0.153426 0.344962 0.422890 O\n0.733601 0.052397 0.592449 O\n0.766399 0.052397 0.092449 O\n0.266399 0.947603 0.407551 O\n0.233601 0.947603 0.907551 O\n0.844652 0.829355 0.993285 O\n0.655348 0.829355 0.493285 O\n0.155348 0.170645 0.006715 O\n0.344652 0.170645 0.506715 O\n",
"nsites": 130,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"O"
],
"chemical_system": "O-Sb-Sr",
"density": 5.108000468019755,
"density_atomic": 0.05368000596186631,
"volume": 2421.758300331609,
"volume_molar": 11.218591824073311,
"formula_full": "Sr10 Sb44 O76",
"formula_reduced": "Sr5(Sb11O19)2",
"formula_anonymous": "A5B22C38",
"energy": -840.39117945,
"energy_per_atom": -6.464547534230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -788.17917945,
"band_gap": 2.6046,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.925000Z",
"spacegroup": 14
},
{
"id": "mp-653981",
"created_at": "2022-09-04T14:48:10.933224Z",
"structure_string": "Zr6 Ni1 Cl15\n1.0\n-5.170378 5.170378 5.170378\n5.170378 -5.170378 5.170378\n5.170378 5.170378 -5.170378\nZr Ni Cl\n6 1 15\ndirect\n0.757479 0.000000 0.757479 Zr\n0.000000 0.757479 0.757479 Zr\n0.242521 0.000000 0.242521 Zr\n0.000000 0.242521 0.242521 Zr\n0.242521 0.242521 0.000000 Zr\n0.757479 0.757479 0.000000 Zr\n0.000000 0.000000 0.000000 Ni\n0.503949 0.751974 0.751974 Cl\n0.248026 0.496051 0.248026 Cl\n0.000000 0.751974 0.248026 Cl\n0.248026 0.000000 0.751974 Cl\n0.751974 0.000000 0.248026 Cl\n0.751974 0.503949 0.751974 Cl\n0.248026 0.751974 0.000000 Cl\n0.751974 0.248026 0.000000 Cl\n0.000000 0.248026 0.751974 Cl\n0.500000 0.500000 0.000000 Cl\n0.751974 0.751974 0.503949 Cl\n0.500000 0.000000 0.500000 Cl\n0.248026 0.248026 0.496051 Cl\n0.496051 0.248026 0.248026 Cl\n0.000000 0.500000 0.500000 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"Cl"
],
"chemical_system": "Cl-Ni-Zr",
"density": 3.4174370018619897,
"density_atomic": 0.03979200335274883,
"volume": 552.8749031551396,
"volume_molar": 15.134047679416447,
"formula_full": "Zr6 Ni1 Cl15",
"formula_reduced": "Zr6NiCl15",
"formula_anonymous": "AB6C15",
"energy": -130.08715301,
"energy_per_atom": -5.913052409545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.87715301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9690586,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.432000Z",
"spacegroup": 229
},
{
"id": "mp-1203257",
"created_at": "2022-09-04T14:48:20.151649Z",
"structure_string": "La12 Mo4 O28\n1.0\n7.592783 0.000000 0.000000\n0.000000 7.769316 0.000000\n0.000000 0.000000 11.208374\nLa Mo O\n12 4 28\ndirect\n0.756015 0.498125 0.250000 La\n0.743985 0.998125 0.250000 La\n0.243985 0.501875 0.750000 La\n0.256015 0.001875 0.750000 La\n0.051702 0.750359 0.475753 La\n0.448298 0.250359 0.024247 La\n0.948298 0.249641 0.975753 La\n0.551702 0.749641 0.524247 La\n0.948298 0.249641 0.524247 La\n0.551702 0.749641 0.975753 La\n0.051702 0.750359 0.024247 La\n0.448298 0.250359 0.475753 La\n0.248515 0.502731 0.250000 Mo\n0.251485 0.002731 0.250000 Mo\n0.751485 0.497269 0.750000 Mo\n0.748515 0.997269 0.750000 Mo\n0.058120 0.468216 0.373589 O\n0.441880 0.968216 0.126411 O\n0.941880 0.531784 0.873589 O\n0.558120 0.031784 0.626411 O\n0.941880 0.531784 0.626411 O\n0.558120 0.031784 0.873589 O\n0.058120 0.468216 0.126411 O\n0.441880 0.968216 0.373589 O\n0.570309 0.462626 0.876823 O\n0.929691 0.962626 0.623177 O\n0.429691 0.537374 0.376823 O\n0.070309 0.037374 0.123177 O\n0.429691 0.537374 0.123177 O\n0.070309 0.037374 0.376823 O\n0.570309 0.462626 0.623177 O\n0.929691 0.962626 0.876823 O\n0.776264 0.748664 0.380156 O\n0.723736 0.248664 0.119844 O\n0.223736 0.251336 0.880156 O\n0.276264 0.751336 0.619844 O\n0.223736 0.251336 0.619844 O\n0.276264 0.751336 0.880156 O\n0.776264 0.748664 0.119844 O\n0.723736 0.248664 0.380156 O\n0.188692 0.753423 0.250000 O\n0.311308 0.253423 0.250000 O\n0.811308 0.246577 0.750000 O\n0.688692 0.746577 0.750000 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 6.275104777923507,
"density_atomic": 0.06654666393705623,
"volume": 661.1901693767519,
"volume_molar": 9.049500611625094,
"formula_full": "La12 Mo4 O28",
"formula_reduced": "La3MoO7",
"formula_anonymous": "AB3C7",
"energy": -388.4776903,
"energy_per_atom": -8.82903841590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.4336903000001,
"band_gap": 0.1894,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.003259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:47.608000Z",
"spacegroup": 62
},
{
"id": "mp-27192",
"created_at": "2022-09-04T14:48:10.939796Z",
"structure_string": "Cs4 Be8 F20\n1.0\n8.060841 0.000000 0.000000\n0.000000 8.060841 0.000000\n0.000000 0.000000 8.060841\nCs Be F\n4 8 20\ndirect\n0.875000 0.125000 0.625000 Cs\n0.125000 0.625000 0.875000 Cs\n0.625000 0.875000 0.125000 Cs\n0.375000 0.375000 0.375000 Cs\n0.099726 0.099726 0.099726 Be\n0.650274 0.650274 0.650274 Be\n0.900274 0.599726 0.400274 Be\n0.599726 0.400274 0.900274 Be\n0.400274 0.900274 0.599726 Be\n0.349726 0.150274 0.849726 Be\n0.849726 0.349726 0.150274 Be\n0.150274 0.849726 0.349726 Be\n0.625000 0.466696 0.716696 F\n0.783304 0.375000 0.966696 F\n0.716696 0.625000 0.466696 F\n0.533304 0.216696 0.875000 F\n0.992561 0.992561 0.992561 F\n0.242561 0.257439 0.742561 F\n0.742561 0.242561 0.257439 F\n0.257439 0.742561 0.242561 F\n0.507439 0.007439 0.492561 F\n0.492561 0.507439 0.007439 F\n0.007439 0.492561 0.507439 F\n0.757439 0.757439 0.757439 F\n0.125000 0.033304 0.283304 F\n0.375000 0.966696 0.783304 F\n0.875000 0.533304 0.216696 F\n0.033304 0.283304 0.125000 F\n0.966696 0.783304 0.375000 F\n0.216696 0.875000 0.533304 F\n0.283304 0.125000 0.033304 F\n0.466696 0.716696 0.625000 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cs",
"Be",
"F"
],
"chemical_system": "Be-Cs-F",
"density": 3.1186390293082678,
"density_atomic": 0.06109545647253103,
"volume": 523.7705362654494,
"volume_molar": 9.856937172910067,
"formula_full": "Cs4 Be8 F20",
"formula_reduced": "CsBe2F5",
"formula_anonymous": "AB2C5",
"energy": -182.87627596,
"energy_per_atom": -5.71488362375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.63627596,
"band_gap": 7.374,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:39.278000Z",
"spacegroup": 213
}
]
}