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=61",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=59",
"results": [
{
"id": "mp-24205",
"created_at": "2022-09-04T14:40:21.721085Z",
"structure_string": "Sr2 H2 I2\n1.0\n4.281337 0.000000 0.000000\n0.000000 4.281337 0.000000\n0.000000 0.000000 9.393789\nSr H I\n2 2 2\ndirect\n0.000000 0.500000 0.142254 Sr\n0.500000 0.000000 0.857746 Sr\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.688935 I\n0.500000 0.000000 0.311065 I\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sr",
"H",
"I"
],
"chemical_system": "H-I-Sr",
"density": 4.157115097856535,
"density_atomic": 0.034845894800876624,
"volume": 172.18671049449006,
"volume_molar": 17.282210126653137,
"formula_full": "Sr2 H2 I2",
"formula_reduced": "SrHI",
"formula_anonymous": "ABC",
"energy": -21.3757358,
"energy_per_atom": -3.5626226333333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.2597358,
"band_gap": 3.5902,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.38e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.374000Z",
"spacegroup": 129
},
{
"id": "mp-530613",
"created_at": "2022-09-04T14:40:21.047160Z",
"structure_string": "Li4 Mg23 B54\n1.0\n1.532135 -2.653736 0.000000\n1.532135 2.653736 0.000000\n0.000000 0.000000 95.064461\nLi Mg B\n4 23 54\ndirect\n0.000000 0.000000 0.555566 Li\n0.000000 0.000000 0.333342 Li\n0.000000 0.000000 0.444434 Li\n0.000000 0.000000 0.666658 Li\n0.000000 0.000000 0.703272 Mg\n0.000000 0.000000 0.259382 Mg\n0.000000 0.000000 0.407805 Mg\n0.000000 0.000000 0.962978 Mg\n0.000000 0.000000 0.111110 Mg\n0.000000 0.000000 0.222290 Mg\n0.000000 0.000000 0.518887 Mg\n0.000000 0.000000 0.630039 Mg\n0.000000 0.000000 0.740618 Mg\n0.000000 0.000000 0.777710 Mg\n0.000000 0.000000 0.814786 Mg\n0.000000 0.000000 0.851881 Mg\n0.000000 0.000000 0.888890 Mg\n0.000000 0.000000 0.925933 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.037022 Mg\n0.000000 0.000000 0.074067 Mg\n0.000000 0.000000 0.148119 Mg\n0.000000 0.000000 0.185214 Mg\n0.000000 0.000000 0.296728 Mg\n0.000000 0.000000 0.369961 Mg\n0.000000 0.000000 0.481113 Mg\n0.000000 0.000000 0.592195 Mg\n0.333333 0.666667 0.722048 B\n0.333333 0.666667 0.796240 B\n0.333333 0.666667 0.759140 B\n0.333333 0.666667 0.870393 B\n0.333333 0.666667 0.833327 B\n0.333333 0.666667 0.907421 B\n0.333333 0.666667 0.944463 B\n0.333333 0.666667 0.981486 B\n0.333333 0.666667 0.018514 B\n0.333333 0.666667 0.055537 B\n0.333333 0.666667 0.092579 B\n0.333333 0.666667 0.129607 B\n0.333333 0.666667 0.203760 B\n0.333333 0.666667 0.166673 B\n0.333333 0.666667 0.277952 B\n0.333333 0.666667 0.240860 B\n0.333333 0.666667 0.315081 B\n0.333333 0.666667 0.388845 B\n0.333333 0.666667 0.351598 B\n0.333333 0.666667 0.426137 B\n0.333333 0.666667 0.500000 B\n0.333333 0.666667 0.462808 B\n0.333333 0.666667 0.573863 B\n0.333333 0.666667 0.537192 B\n0.333333 0.666667 0.611155 B\n0.333333 0.666667 0.648402 B\n0.333333 0.666667 0.684919 B\n0.666667 0.333333 0.722048 B\n0.666667 0.333333 0.759140 B\n0.666667 0.333333 0.796240 B\n0.666667 0.333333 0.833327 B\n0.666667 0.333333 0.870393 B\n0.666667 0.333333 0.907421 B\n0.666667 0.333333 0.981486 B\n0.666667 0.333333 0.018514 B\n0.666667 0.333333 0.944463 B\n0.666667 0.333333 0.055537 B\n0.666667 0.333333 0.092579 B\n0.666667 0.333333 0.129607 B\n0.666667 0.333333 0.166673 B\n0.666667 0.333333 0.203760 B\n0.666667 0.333333 0.240860 B\n0.666667 0.333333 0.277952 B\n0.666667 0.333333 0.315081 B\n0.666667 0.333333 0.351598 B\n0.666667 0.333333 0.388845 B\n0.666667 0.333333 0.426137 B\n0.666667 0.333333 0.462808 B\n0.666667 0.333333 0.500000 B\n0.666667 0.333333 0.537192 B\n0.666667 0.333333 0.573863 B\n0.666667 0.333333 0.611155 B\n0.666667 0.333333 0.648402 B\n0.666667 0.333333 0.684919 B\n",
"nsites": 81,
"nelements": 3,
"elements": [
"Li",
"Mg",
"B"
],
"chemical_system": "B-Li-Mg",
"density": 2.5144596137461113,
"density_atomic": 0.10478089008531072,
"volume": 773.0417248226395,
"volume_molar": 5.74736553115447,
"formula_full": "Li4 Mg23 B54",
"formula_reduced": "Li4Mg23B54",
"formula_anonymous": "A4B23C54",
"energy": -413.93211943,
"energy_per_atom": -5.110273079382716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.93211943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.340000Z",
"spacegroup": 191
},
{
"id": "mp-1222757",
"created_at": "2022-09-04T14:40:21.055639Z",
"structure_string": "Li2 Mg1 Ti9 O20\n1.0\n10.075703 0.000000 0.000000\n0.000000 5.241825 0.000000\n0.000000 2.549030 7.025605\nLi Mg Ti O\n2 1 9 20\ndirect\n0.500000 0.212955 0.400893 Li\n0.000000 0.284149 0.095083 Li\n0.500000 0.700887 0.903884 Mg\n0.184535 0.802298 0.939147 Ti\n0.190030 0.305100 0.427287 Ti\n0.318009 0.199748 0.067853 Ti\n0.320996 0.707472 0.568266 Ti\n0.815465 0.802298 0.939147 Ti\n0.809970 0.305100 0.427287 Ti\n0.681991 0.199748 0.067853 Ti\n0.679004 0.707472 0.568266 Ti\n0.000000 0.797328 0.597946 Ti\n0.500000 0.316016 0.104358 O\n0.500000 0.817684 0.608121 O\n0.000000 0.682039 0.869893 O\n0.000000 0.148832 0.407517 O\n0.311365 0.528582 0.843458 O\n0.303434 0.028758 0.343003 O\n0.185464 0.477873 0.160547 O\n0.183361 0.965034 0.654732 O\n0.688635 0.528582 0.843458 O\n0.696566 0.028758 0.343003 O\n0.814536 0.477873 0.160547 O\n0.816639 0.965034 0.654732 O\n0.363500 0.930065 0.974910 O\n0.358541 0.432226 0.479382 O\n0.137324 0.068352 0.022757 O\n0.128130 0.574547 0.524809 O\n0.636500 0.930065 0.974910 O\n0.641459 0.432226 0.479382 O\n0.862676 0.068352 0.022757 O\n0.871870 0.574547 0.524809 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ti",
"O"
],
"chemical_system": "Li-Mg-O-Ti",
"density": 3.530794056762673,
"density_atomic": 0.08623992582503141,
"volume": 371.05783306126057,
"volume_molar": 6.983007814985915,
"formula_full": "Li2 Mg1 Ti9 O20",
"formula_reduced": "Li2MgTi9O20",
"formula_anonymous": "AB2C9D20",
"energy": -283.79973673,
"energy_per_atom": -8.8687417728125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.05973673,
"band_gap": 2.7058,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.741000Z",
"spacegroup": 6
},
{
"id": "mp-601326",
"created_at": "2022-09-04T14:40:21.058740Z",
"structure_string": "Sr12 Ge10 N4\n1.0\n4.054611 0.000000 0.000000\n0.000000 9.169138 0.000000\n0.000000 0.000000 18.089193\nSr Ge N\n12 10 4\ndirect\n0.000000 0.463651 0.360037 Sr\n0.500000 0.114616 0.683909 Sr\n0.500000 0.757790 0.500000 Sr\n0.500000 0.536349 0.860037 Sr\n0.000000 0.885384 0.183909 Sr\n0.000000 0.242210 0.000000 Sr\n0.500000 0.839796 0.000000 Sr\n0.500000 0.536349 0.139963 Sr\n0.000000 0.160204 0.500000 Sr\n0.000000 0.885384 0.816091 Sr\n0.500000 0.114616 0.316091 Sr\n0.000000 0.463651 0.639963 Sr\n0.500000 0.419935 0.500000 Ge\n0.000000 0.856230 0.630080 Ge\n0.500000 0.737189 0.694674 Ge\n0.000000 0.262811 0.805326 Ge\n0.000000 0.580065 0.000000 Ge\n0.500000 0.143770 0.130080 Ge\n0.000000 0.856230 0.369920 Ge\n0.500000 0.143770 0.869920 Ge\n0.500000 0.737189 0.305326 Ge\n0.000000 0.262811 0.194674 Ge\n0.500000 0.293468 0.416504 N\n0.000000 0.706532 0.083496 N\n0.000000 0.706532 0.916504 N\n0.500000 0.293468 0.583496 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Sr",
"Ge",
"N"
],
"chemical_system": "Ge-N-Sr",
"density": 4.528141501736672,
"density_atomic": 0.038661299902810316,
"volume": 672.5071341460518,
"volume_molar": 15.576663938198946,
"formula_full": "Sr12 Ge10 N4",
"formula_reduced": "Sr6Ge5N2",
"formula_anonymous": "A2B5C6",
"energy": -118.12030016,
"energy_per_atom": -4.543088467692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.67630016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036061,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.199000Z",
"spacegroup": 59
},
{
"id": "mp-540993",
"created_at": "2022-09-04T14:40:21.061491Z",
"structure_string": "Na2 Mo12 Cl26\n1.0\n9.180170 0.000000 0.000000\n-3.857638 8.439909 0.000000\n-2.923670 -3.297268 13.564335\nNa Mo Cl\n2 12 26\ndirect\n0.497424 0.754813 0.727793 Na\n0.502576 0.245187 0.272207 Na\n0.947994 0.013340 0.619506 Mo\n0.052006 0.986660 0.380494 Mo\n0.200403 0.003668 0.563240 Mo\n0.799597 0.996332 0.436760 Mo\n0.104760 0.226152 0.525221 Mo\n0.895240 0.773848 0.474779 Mo\n0.134253 0.456052 0.096631 Mo\n0.865747 0.543948 0.903369 Mo\n0.185083 0.618029 0.958377 Mo\n0.814917 0.381971 0.041623 Mo\n0.043549 0.688688 0.088058 Mo\n0.956451 0.311312 0.911942 Mo\n0.142722 0.782040 0.424967 Cl\n0.857278 0.217960 0.575033 Cl\n0.760534 0.771201 0.303160 Cl\n0.239466 0.228799 0.696840 Cl\n0.337569 0.206946 0.470248 Cl\n0.662431 0.793054 0.529752 Cl\n0.959824 0.197639 0.350625 Cl\n0.040176 0.802361 0.649375 Cl\n0.342074 0.748673 0.133104 Cl\n0.657926 0.251327 0.866896 Cl\n0.990330 0.523806 0.212857 Cl\n0.009670 0.476194 0.787143 Cl\n0.259836 0.389422 0.968709 Cl\n0.740164 0.610578 0.031291 Cl\n0.910777 0.167343 0.047131 Cl\n0.089223 0.832657 0.952869 Cl\n0.461317 0.002502 0.643479 Cl\n0.538683 0.997498 0.356521 Cl\n0.243788 0.523901 0.563435 Cl\n0.756212 0.476099 0.436565 Cl\n0.313210 0.411123 0.230128 Cl\n0.686790 0.588877 0.769872 Cl\n0.430028 0.775616 0.905483 Cl\n0.569972 0.224384 0.094517 Cl\n0.114231 0.955710 0.211429 Cl\n0.885769 0.044290 0.788571 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Na",
"Mo",
"Cl"
],
"chemical_system": "Cl-Mo-Na",
"density": 3.3481179790694044,
"density_atomic": 0.038060369183855546,
"volume": 1050.9619548558453,
"volume_molar": 15.822602063866663,
"formula_full": "Na2 Mo12 Cl26",
"formula_reduced": "NaMo6Cl13",
"formula_anonymous": "AB6C13",
"energy": -237.59660166,
"energy_per_atom": -5.9399150415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.63260166,
"band_gap": 2.3348,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.946000Z",
"spacegroup": 2
},
{
"id": "mp-1175480",
"created_at": "2022-09-04T14:40:21.064944Z",
"structure_string": "Li9 Co7 O16\n1.0\n2.880848 5.835482 0.000000\n-2.880848 5.835482 0.000000\n0.000000 5.771610 8.291129\nLi Co O\n9 7 16\ndirect\n0.007613 0.501428 0.243964 Li\n0.749409 0.749409 0.499326 Li\n0.501428 0.007613 0.243964 Li\n0.250591 0.250591 0.500674 Li\n0.498572 0.992387 0.756036 Li\n0.992387 0.498572 0.756036 Li\n0.250667 0.250667 0.000251 Li\n0.749333 0.749333 0.999749 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Co\n0.745062 0.255049 0.243740 Co\n0.500000 0.500000 0.500000 Co\n0.254938 0.744951 0.756260 Co\n0.255049 0.745062 0.243740 Co\n0.000000 0.000000 0.500000 Co\n0.744951 0.254938 0.756260 Co\n0.885924 0.885924 0.234135 O\n0.644572 0.137571 0.496572 O\n0.382041 0.382041 0.255538 O\n0.137571 0.644572 0.496572 O\n0.387432 0.387432 0.734135 O\n0.892498 0.892498 0.731944 O\n0.117117 0.658061 0.992412 O\n0.658061 0.117117 0.992412 O\n0.107502 0.107502 0.268056 O\n0.862429 0.355428 0.503428 O\n0.612568 0.612568 0.265865 O\n0.355428 0.862429 0.503428 O\n0.617959 0.617959 0.744462 O\n0.114076 0.114076 0.765865 O\n0.341939 0.882883 0.007588 O\n0.882883 0.341939 0.007588 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.354324946312365,
"density_atomic": 0.1147913681376562,
"volume": 278.7666051825957,
"volume_molar": 5.246161673740428,
"formula_full": "Li9 Co7 O16",
"formula_reduced": "Li9Co7O16",
"formula_anonymous": "A7B9C16",
"energy": -200.42540601,
"energy_per_atom": -6.2632939378125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.96740601,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0336772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.757000Z",
"spacegroup": 12
},
{
"id": "mp-972456",
"created_at": "2022-09-04T14:40:21.068205Z",
"structure_string": "Sm3 V1\n1.0\n0.000000 3.861647 3.861647\n3.861647 0.000000 3.861647\n3.861647 3.861647 0.000000\nSm V\n3 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 V\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"V"
],
"chemical_system": "Sm-V",
"density": 7.238085416819791,
"density_atomic": 0.03473059956838932,
"volume": 115.17221268015977,
"volume_molar": 17.339581910014477,
"formula_full": "Sm3 V1",
"formula_reduced": "Sm3V",
"formula_anonymous": "AB3",
"energy": -21.77334564,
"energy_per_atom": -5.44333641,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.77334564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4213115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.185000Z",
"spacegroup": 225
},
{
"id": "mp-561099",
"created_at": "2022-09-04T14:40:21.072387Z",
"structure_string": "Ba4 Os6 Cl1 O18\n1.0\n-4.743825 4.743825 4.743825\n4.743825 -4.743825 4.743825\n4.743825 4.743825 -4.743825\nBa Os Cl O\n4 6 1 18\ndirect\n0.000000 0.369729 0.000000 Ba\n0.000000 0.000000 0.369729 Ba\n0.630271 0.630271 0.630271 Ba\n0.369729 0.000000 0.000000 Ba\n0.500000 0.365205 0.865205 Os\n0.500000 0.634795 0.134795 Os\n0.365205 0.865205 0.500000 Os\n0.634795 0.134795 0.500000 Os\n0.865205 0.500000 0.365205 Os\n0.134795 0.500000 0.634795 Os\n0.000000 0.000000 0.000000 Cl\n0.697755 0.348069 0.068838 O\n0.651931 0.349686 0.720769 O\n0.279231 0.628917 0.931162 O\n0.650314 0.302245 0.371083 O\n0.349686 0.720769 0.651931 O\n0.931162 0.279231 0.628917 O\n0.068838 0.697755 0.348069 O\n0.000000 0.661007 0.661007 O\n0.661007 0.661007 0.000000 O\n0.720769 0.651931 0.349686 O\n0.348069 0.068838 0.697755 O\n0.661007 0.000000 0.661007 O\n0.000000 0.338993 0.338993 O\n0.628917 0.931162 0.279231 O\n0.371083 0.650314 0.302245 O\n0.302245 0.371083 0.650314 O\n0.338993 0.000000 0.338993 O\n0.338993 0.338993 0.000000 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Ba",
"Os",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O-Os",
"density": 7.832324438985816,
"density_atomic": 0.06791286122962453,
"volume": 427.0177912537986,
"volume_molar": 8.867452572257491,
"formula_full": "Ba4 Os6 Cl1 O18",
"formula_reduced": "Ba4Os6ClO18",
"formula_anonymous": "AB4C6D18",
"energy": -226.58781203,
"energy_per_atom": -7.81337282862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.60781203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8970856,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.493000Z",
"spacegroup": 197
},
{
"id": "mp-1206861",
"created_at": "2022-09-04T14:40:21.073012Z",
"structure_string": "Ba2 Sc1 Re1 O6\n1.0\n0.000000 4.125275 4.125275\n4.125275 0.000000 4.125275\n4.125275 4.125275 0.000000\nBa Sc Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Re\n0.758322 0.241678 0.241678 O\n0.241678 0.758322 0.758322 O\n0.241678 0.758322 0.241678 O\n0.758322 0.241678 0.758322 O\n0.241678 0.241678 0.758322 O\n0.758322 0.758322 0.241678 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Sc",
"Re",
"O"
],
"chemical_system": "Ba-O-Re-Sc",
"density": 7.117413162768668,
"density_atomic": 0.07122152845977911,
"volume": 140.40698390301037,
"volume_molar": 8.455506207509826,
"formula_full": "Ba2 Sc1 Re1 O6",
"formula_reduced": "Ba2ScReO6",
"formula_anonymous": "ABC2D6",
"energy": -82.83546060999998,
"energy_per_atom": -8.283546061,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.71346061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.98345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.218000Z",
"spacegroup": 225
},
{
"id": "mp-626104",
"created_at": "2022-09-04T14:40:21.076242Z",
"structure_string": "U3 H2 O10\n1.0\n5.647673 0.000000 0.000000\n1.690774 5.637281 0.000000\n2.155746 1.374282 6.658300\nU H O\n3 2 10\ndirect\n0.000000 0.000000 0.000000 U\n0.538857 0.440927 0.741367 U\n0.461143 0.559073 0.258633 U\n0.881120 0.779989 0.583746 H\n0.118880 0.220011 0.416254 H\n0.904551 0.075633 0.753817 O\n0.095449 0.924367 0.246183 O\n0.666156 0.323834 0.455590 O\n0.333844 0.676166 0.544410 O\n0.307969 0.683158 0.958143 O\n0.692031 0.316842 0.041857 O\n0.699667 0.774409 0.141564 O\n0.300333 0.225591 0.858436 O\n0.796966 0.645422 0.652085 O\n0.203034 0.354578 0.347915 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"U",
"H",
"O"
],
"chemical_system": "H-O-U",
"density": 6.862755264218721,
"density_atomic": 0.07076013834279937,
"volume": 211.98375739928747,
"volume_molar": 8.510640172614671,
"formula_full": "U3 H2 O10",
"formula_reduced": "U3(HO5)2",
"formula_anonymous": "A2B3C10",
"energy": -135.73464558,
"energy_per_atom": -9.048976372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.86464558,
"band_gap": 1.7838999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.947000Z",
"spacegroup": 2
},
{
"id": "mp-685128",
"created_at": "2022-09-04T14:40:21.078043Z",
"structure_string": "Fe14 S16\n1.0\n0.001764 5.739764 -0.000322\n-1.240495 -0.000724 6.024118\n10.608093 0.003072 3.504547\nFe S\n14 16\ndirect\n0.997404 0.026516 0.002137 Fe\n0.524582 0.134285 0.142360 Fe\n0.482894 0.476995 0.982991 Fe\n0.983565 0.272023 0.268056 Fe\n0.025677 0.616579 0.107376 Fe\n0.497685 0.723732 0.247834 Fe\n0.016763 0.477668 0.482630 Fe\n0.999710 0.874529 0.374837 Fe\n0.503283 0.025791 0.502679 Fe\n0.473825 0.615456 0.607127 Fe\n0.002144 0.724002 0.748107 Fe\n0.973255 0.134631 0.642474 Fe\n0.500249 0.874956 0.875116 Fe\n0.517613 0.272807 0.766740 Fe\n0.832541 0.320706 0.059234 S\n0.335276 0.429451 0.189633 S\n0.671884 0.806377 0.063454 S\n0.836909 0.585824 0.300687 S\n0.172869 0.943254 0.186510 S\n0.330723 0.694872 0.426053 S\n0.669655 0.056640 0.323620 S\n0.827510 0.806729 0.563526 S\n0.163418 0.163700 0.448995 S\n0.327783 0.942188 0.686499 S\n0.665453 0.321110 0.559020 S\n0.831025 0.055213 0.823989 S\n0.166379 0.429451 0.691180 S\n0.337815 0.165284 0.949574 S\n0.661995 0.585729 0.801142 S\n0.170117 0.693504 0.926422 S\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Fe",
"S"
],
"chemical_system": "Fe-S",
"density": 5.488672397774192,
"density_atomic": 0.07657963604766231,
"volume": 391.7490542959532,
"volume_molar": 7.863893158557043,
"formula_full": "Fe14 S16",
"formula_reduced": "Fe7S8",
"formula_anonymous": "A7B8",
"energy": -203.04195232,
"energy_per_atom": -6.7680650773333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.99395232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3519225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.840000Z",
"spacegroup": 14
},
{
"id": "mp-1028376",
"created_at": "2022-09-04T14:40:18.993797Z",
"structure_string": "Hf1 Mg14 Ni1\n1.0\n6.343989 0.122609 0.000000\n-3.065812 5.310141 0.000000\n0.000000 0.000000 10.060385\nHf Mg Ni\n1 14 1\ndirect\n0.140496 0.820247 0.125000 Hf\n0.164144 0.332072 0.625000 Mg\n0.168519 0.834259 0.625000 Mg\n0.639980 0.332013 0.125000 Mg\n0.664835 0.328925 0.625000 Mg\n0.639980 0.807966 0.125000 Mg\n0.664835 0.835909 0.625000 Mg\n0.333095 0.168508 0.365279 Mg\n0.333095 0.168508 0.884721 Mg\n0.333095 0.664588 0.365279 Mg\n0.333095 0.664588 0.884721 Mg\n0.861176 0.180588 0.349225 Mg\n0.861176 0.180588 0.900775 Mg\n0.838985 0.669493 0.379236 Mg\n0.838985 0.669493 0.870764 Mg\n0.184510 0.342254 0.125000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"Ni"
],
"chemical_system": "Hf-Mg-Ni",
"density": 2.798103655184651,
"density_atomic": 0.046689340690461045,
"volume": 342.6906390920382,
"volume_molar": 12.898320410916329,
"formula_full": "Hf1 Mg14 Ni1",
"formula_reduced": "HfMg14Ni",
"formula_anonymous": "ABC14",
"energy": -37.32852023,
"energy_per_atom": -2.333032514375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.32852023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.939000Z",
"spacegroup": 38
}
]
}