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=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12164",
"results": [
{
"id": "mp-769599",
"created_at": "2022-09-04T14:42:10.658504Z",
"structure_string": "Na2 Cr2 P2 C2 O14\n1.0\n6.298476 0.000000 0.000000\n0.000000 5.282538 0.000000\n0.000000 0.342902 9.060022\nNa Cr P C O\n2 2 2 2 14\ndirect\n0.522719 0.762445 0.767876 Na\n0.022719 0.237555 0.232124 Na\n0.235772 0.213733 0.659880 Cr\n0.735772 0.786267 0.340120 Cr\n0.742965 0.279838 0.566384 P\n0.242965 0.720162 0.433616 P\n0.256102 0.271586 0.920826 C\n0.756102 0.728414 0.079174 C\n0.757055 0.688195 0.946811 O\n0.250219 0.049204 0.859322 O\n0.258802 0.455824 0.812334 O\n0.938862 0.219042 0.667008 O\n0.550143 0.204537 0.663675 O\n0.254396 0.879929 0.572589 O\n0.735114 0.565211 0.524518 O\n0.235114 0.434789 0.475482 O\n0.754396 0.120071 0.427411 O\n0.050143 0.795463 0.336325 O\n0.438862 0.780958 0.332992 O\n0.758802 0.544176 0.187666 O\n0.750219 0.950796 0.140678 O\n0.257055 0.311805 0.053189 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Na-O-P",
"density": 2.533585771178805,
"density_atomic": 0.07298192593888592,
"volume": 301.4444976201711,
"volume_molar": 8.251550890891616,
"formula_full": "Na2 Cr2 P2 C2 O14",
"formula_reduced": "NaCrPCO7",
"formula_anonymous": "ABCDE7",
"energy": -169.23144444000002,
"energy_per_atom": -7.692338383636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.61544444,
"band_gap": 0.4532,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0006034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.397000Z",
"spacegroup": 4
},
{
"id": "mp-752435",
"created_at": "2022-09-04T14:42:10.660346Z",
"structure_string": "Dy4 Tm4 O12\n1.0\n5.637906 0.000000 0.000000\n0.000000 5.907363 0.000000\n0.000000 0.000000 8.328938\nDy Tm O\n4 4 12\ndirect\n0.983748 0.053512 0.250000 Dy\n0.483748 0.446488 0.750000 Dy\n0.516252 0.553512 0.250000 Dy\n0.016252 0.946488 0.750000 Dy\n0.500000 0.000000 0.000000 Tm\n0.500000 0.000000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.645623 0.076237 0.750000 O\n0.181364 0.185047 0.576113 O\n0.181364 0.185047 0.923887 O\n0.681364 0.314953 0.076113 O\n0.681364 0.314953 0.423887 O\n0.145623 0.423763 0.250000 O\n0.854377 0.576237 0.750000 O\n0.318636 0.685047 0.923887 O\n0.318636 0.685047 0.576113 O\n0.818636 0.814953 0.076113 O\n0.818636 0.814953 0.423887 O\n0.354377 0.923763 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Dy",
"Tm",
"O"
],
"chemical_system": "Dy-O-Tm",
"density": 9.085365315800441,
"density_atomic": 0.07209893958014799,
"volume": 277.3965902475892,
"volume_molar": 8.352606564075126,
"formula_full": "Dy4 Tm4 O12",
"formula_reduced": "DyTmO3",
"formula_anonymous": "ABC3",
"energy": -174.96898512999996,
"energy_per_atom": -8.748449256499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.72498513,
"band_gap": 4.5265,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.987000Z",
"spacegroup": 62
},
{
"id": "mp-1047202",
"created_at": "2022-09-04T14:42:10.672670Z",
"structure_string": "Mg2 Fe1 W1 O6\n1.0\n2.636724 2.630645 -3.673669\n2.605900 -2.659212 3.677307\n2.600359 -2.982609 -3.916622\nMg Fe W O\n2 1 1 6\ndirect\n0.575156 0.297195 0.129272 Mg\n0.566540 0.793493 0.638926 Mg\n0.997965 0.510113 0.494915 Fe\n0.976576 0.997009 0.026034 W\n0.810864 0.096515 0.818780 O\n0.440788 0.369807 0.824666 O\n0.087929 0.735966 0.823774 O\n0.085599 0.905998 0.305280 O\n0.793268 0.194042 0.301696 O\n0.507224 0.615687 0.298742 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-Mg-O-W",
"density": 5.721315692398766,
"density_atomic": 0.08965740176316458,
"volume": 111.5356881121271,
"volume_molar": 6.716836135746881,
"formula_full": "Mg2 Fe1 W1 O6",
"formula_reduced": "Mg2FeWO6",
"formula_anonymous": "ABC2D6",
"energy": -78.73737691000001,
"energy_per_atom": -7.8737376910000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.92137691,
"band_gap": 2.3162000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9987929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.761000Z",
"spacegroup": 146
},
{
"id": "mp-707538",
"created_at": "2022-09-04T14:42:10.714427Z",
"structure_string": "Cd4 Re8 H16 O40\n1.0\n-7.833312 0.000000 0.000000\n2.915173 8.746877 0.000000\n-0.625061 -3.987412 -13.687136\nCd Re H O\n4 8 16 40\ndirect\n0.251528 0.769718 0.345001 Cd\n0.748472 0.230282 0.654999 Cd\n0.236142 0.366431 0.151258 Cd\n0.763858 0.633569 0.848742 Cd\n0.742027 0.635745 0.412541 Re\n0.257973 0.364255 0.587459 Re\n0.716991 0.863802 0.621654 Re\n0.283009 0.136198 0.378346 Re\n0.759005 0.093170 0.050860 Re\n0.240995 0.906830 0.949140 Re\n0.754959 0.590433 0.111410 Re\n0.245041 0.409567 0.888590 Re\n0.181168 0.456632 0.365943 H\n0.818832 0.543368 0.634057 H\n0.993892 0.423638 0.314380 H\n0.006108 0.576362 0.685620 H\n0.292878 0.704906 0.128674 H\n0.707122 0.295094 0.871326 H\n0.476609 0.727436 0.181712 H\n0.523391 0.272564 0.818288 H\n0.236917 0.934592 0.210550 H\n0.763083 0.065408 0.789450 H\n0.959291 0.050467 0.309884 H\n0.040709 0.949533 0.690116 H\n0.485496 0.365582 0.287879 H\n0.514504 0.634418 0.712121 H\n0.468161 0.205160 0.205942 H\n0.531839 0.794840 0.794058 H\n0.950644 0.754956 0.388303 O\n0.049356 0.245044 0.611697 O\n0.746851 0.900949 0.504150 O\n0.253149 0.099051 0.495850 O\n0.679800 0.638426 0.542485 O\n0.320200 0.361574 0.457515 O\n0.570823 0.628686 0.335665 O\n0.429177 0.371314 0.664335 O\n0.341833 0.718542 0.462141 O\n0.658167 0.281458 0.537859 O\n0.519676 0.910674 0.653965 O\n0.480324 0.089326 0.346035 O\n0.238627 0.554820 0.631004 O\n0.761373 0.445180 0.368996 O\n0.952985 0.853978 0.648178 O\n0.047015 0.146022 0.351822 O\n0.951403 0.182588 0.131734 O\n0.048597 0.817412 0.868266 O\n0.757177 0.903694 0.980863 O\n0.242823 0.096306 0.019137 O\n0.764433 0.211305 0.972950 O\n0.235567 0.788695 0.027050 O\n0.565916 0.078993 0.119986 O\n0.434084 0.921007 0.880014 O\n0.547037 0.438803 0.105992 O\n0.452963 0.561197 0.894008 O\n0.825238 0.596268 0.992833 O\n0.174762 0.403732 0.007167 O\n0.919461 0.558919 0.174230 O\n0.080539 0.441081 0.825770 O\n0.723144 0.772080 0.172297 O\n0.276856 0.227920 0.827703 O\n0.125274 0.460667 0.306398 O\n0.874726 0.539333 0.693602 O\n0.344161 0.677344 0.181005 O\n0.655839 0.322656 0.818995 O\n0.166614 0.925533 0.268523 O\n0.833386 0.074467 0.731477 O\n0.395250 0.269126 0.247492 O\n0.604750 0.730874 0.752508 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Cd",
"Re",
"H",
"O"
],
"chemical_system": "Cd-H-O-Re",
"density": 4.595606972043857,
"density_atomic": 0.07250999678854375,
"volume": 937.8017240616357,
"volume_molar": 8.30525586363213,
"formula_full": "Cd4 Re8 H16 O40",
"formula_reduced": "CdRe2(H2O5)2",
"formula_anonymous": "AB2C4D10",
"energy": -462.95956628,
"energy_per_atom": -6.808228915882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.47956628,
"band_gap": 0.1914,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0156999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.774000Z",
"spacegroup": 2
},
{
"id": "mp-1207169",
"created_at": "2022-09-04T14:42:10.714486Z",
"structure_string": "Ca1 H3 Pd1\n1.0\n3.727077 0.000000 0.000000\n0.000000 3.727077 0.000000\n0.000000 0.000000 3.727077\nCa H Pd\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"H",
"Pd"
],
"chemical_system": "Ca-H-Pd",
"density": 4.7956621133891755,
"density_atomic": 0.09657504267340064,
"volume": 51.77321036149161,
"volume_molar": 6.235711207879859,
"formula_full": "Ca1 H3 Pd1",
"formula_reduced": "CaH3Pd",
"formula_anonymous": "ABC3",
"energy": -19.93811834,
"energy_per_atom": -3.987623668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.93811834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.647000Z",
"spacegroup": 221
},
{
"id": "mp-1184429",
"created_at": "2022-09-04T14:42:10.941109Z",
"structure_string": "Eu3 Th1\n1.0\n5.367766 0.000000 0.000000\n0.000000 5.367766 0.000000\n0.000000 0.000000 5.367766\nEu Th\n3 1\ndirect\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 Th\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Eu",
"Th"
],
"chemical_system": "Eu-Th",
"density": 7.386057069860701,
"density_atomic": 0.025863021802806866,
"volume": 154.66096848612978,
"volume_molar": 23.28475305753494,
"formula_full": "Eu3 Th1",
"formula_reduced": "Eu3Th",
"formula_anonymous": "AB3",
"energy": -37.27557626,
"energy_per_atom": -9.318894065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.27557626,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.3642419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.820000Z",
"spacegroup": 221
},
{
"id": "mp-28788",
"created_at": "2022-09-04T14:42:10.644279Z",
"structure_string": "Ba36 Au8 O48\n1.0\n7.239244 0.000000 0.000000\n0.000000 14.404596 0.000000\n0.000000 0.000000 17.495476\nBa Au O\n36 8 48\ndirect\n0.182885 0.822036 0.556737 Ba\n0.682885 0.677964 0.943263 Ba\n0.317115 0.322036 0.443263 Ba\n0.817115 0.177964 0.056737 Ba\n0.817115 0.177964 0.443263 Ba\n0.317115 0.322036 0.056737 Ba\n0.682885 0.677964 0.556737 Ba\n0.182885 0.822036 0.943263 Ba\n0.156205 0.182280 0.250000 Ba\n0.656205 0.317720 0.250000 Ba\n0.343795 0.682280 0.750000 Ba\n0.843795 0.817720 0.750000 Ba\n0.172630 0.436506 0.250000 Ba\n0.672630 0.063494 0.250000 Ba\n0.327370 0.936506 0.750000 Ba\n0.827370 0.563494 0.750000 Ba\n0.331248 0.051213 0.420631 Ba\n0.831248 0.448787 0.079369 Ba\n0.168752 0.551213 0.579369 Ba\n0.668752 0.948787 0.920631 Ba\n0.668752 0.948787 0.579369 Ba\n0.168752 0.551213 0.920631 Ba\n0.831248 0.448787 0.420631 Ba\n0.331248 0.051213 0.079369 Ba\n0.892134 0.099513 0.750000 Ba\n0.392134 0.400487 0.750000 Ba\n0.607866 0.599513 0.250000 Ba\n0.107866 0.900487 0.250000 Ba\n0.467956 0.186892 0.641970 Ba\n0.967956 0.313108 0.858030 Ba\n0.032044 0.686892 0.358030 Ba\n0.532044 0.813108 0.141970 Ba\n0.532044 0.813108 0.358030 Ba\n0.032044 0.686892 0.141970 Ba\n0.967956 0.313108 0.641970 Ba\n0.467956 0.186892 0.858030 Ba\n0.080590 0.064164 0.583801 Au\n0.580590 0.435836 0.916199 Au\n0.419410 0.564164 0.416199 Au\n0.919410 0.935836 0.083801 Au\n0.919410 0.935836 0.416199 Au\n0.419410 0.564164 0.083801 Au\n0.580590 0.435836 0.583801 Au\n0.080590 0.064164 0.916199 Au\n0.996156 0.048005 0.347451 O\n0.496156 0.451995 0.152549 O\n0.503844 0.548005 0.652549 O\n0.003844 0.951995 0.847451 O\n0.003844 0.951995 0.652549 O\n0.503844 0.548005 0.847451 O\n0.496156 0.451995 0.347451 O\n0.996156 0.048005 0.152549 O\n0.295793 0.727837 0.250000 O\n0.795794 0.772163 0.250000 O\n0.204207 0.227837 0.750000 O\n0.704206 0.272163 0.750000 O\n0.336805 0.676176 0.480116 O\n0.836805 0.823824 0.019884 O\n0.163195 0.176176 0.519884 O\n0.663195 0.323824 0.980116 O\n0.663195 0.323824 0.519884 O\n0.163195 0.176176 0.980116 O\n0.836805 0.823824 0.480116 O\n0.336805 0.676176 0.019884 O\n0.177420 0.876844 0.405249 O\n0.677420 0.623156 0.094751 O\n0.322580 0.376844 0.594751 O\n0.822580 0.123156 0.905249 O\n0.822580 0.123156 0.594751 O\n0.322580 0.376844 0.905249 O\n0.677420 0.623156 0.405249 O\n0.177420 0.876844 0.094751 O\n0.988140 0.300296 0.154731 O\n0.488140 0.199704 0.345269 O\n0.511860 0.800296 0.845269 O\n0.011860 0.699704 0.654731 O\n0.011860 0.699704 0.845269 O\n0.511860 0.800296 0.654731 O\n0.488140 0.199704 0.154731 O\n0.988140 0.300296 0.345269 O\n0.662637 0.991813 0.425347 O\n0.162637 0.508187 0.074653 O\n0.837363 0.491813 0.574653 O\n0.337363 0.008187 0.925347 O\n0.337363 0.008187 0.574653 O\n0.837363 0.491813 0.925347 O\n0.162637 0.508187 0.425347 O\n0.662637 0.991813 0.074653 O\n0.443074 0.946194 0.250000 O\n0.943074 0.553806 0.250000 O\n0.056926 0.446194 0.750000 O\n0.556926 0.053806 0.750000 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Ba",
"Au",
"O"
],
"chemical_system": "Au-Ba-O",
"density": 6.632941395922018,
"density_atomic": 0.050427538235803475,
"volume": 1824.3999849804316,
"volume_molar": 11.942166860971788,
"formula_full": "Ba36 Au8 O48",
"formula_reduced": "Ba9(AuO6)2",
"formula_anonymous": "A2B9C12",
"energy": -559.43104837,
"energy_per_atom": -6.080772264891304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -526.45504837,
"band_gap": 1.8334,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.006911,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.741000Z",
"spacegroup": 62
},
{
"id": "mp-1650352",
"created_at": "2022-09-04T14:42:10.648022Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n0.420538 4.891854 0.007327\n-0.006401 0.018777 12.758269\n8.608139 0.036748 -0.004308\nLi Co P C O\n12 4 4 4 28\ndirect\n0.779043 0.131572 0.109531 Li\n0.779213 0.632637 0.108823 Li\n0.220766 0.383686 0.889645 Li\n0.222355 0.884540 0.890849 Li\n0.244177 0.238599 0.283406 Li\n0.243296 0.738885 0.283250 Li\n0.751852 0.495075 0.716074 Li\n0.751966 0.994888 0.716377 Li\n0.781533 0.370428 0.359459 Li\n0.781801 0.870772 0.359020 Li\n0.220135 0.121007 0.642846 Li\n0.219915 0.620761 0.642336 Li\n0.256403 0.497477 0.267709 Co\n0.743642 0.748843 0.735781 Co\n0.258031 0.997323 0.269315 Co\n0.739996 0.251054 0.740571 Co\n0.725619 0.124795 0.408573 P\n0.723935 0.624556 0.408168 P\n0.274023 0.372476 0.591022 P\n0.274543 0.873008 0.591436 P\n0.703978 0.381591 0.041814 C\n0.703522 0.881736 0.040813 C\n0.298212 0.129841 0.957662 C\n0.298699 0.629803 0.958308 C\n0.956736 0.382262 0.063758 O\n0.955917 0.880605 0.064486 O\n0.044643 0.131767 0.935281 O\n0.045688 0.630731 0.935360 O\n0.376364 0.122204 0.100242 O\n0.376258 0.621638 0.101045 O\n0.624761 0.370317 0.899014 O\n0.625860 0.871408 0.898178 O\n0.515339 0.389955 0.156919 O\n0.514153 0.890799 0.155997 O\n0.486186 0.133281 0.840325 O\n0.487507 0.634663 0.841729 O\n0.852054 0.027830 0.317304 O\n0.851331 0.527520 0.318036 O\n0.151674 0.276791 0.685441 O\n0.151231 0.776865 0.684896 O\n0.824680 0.220250 0.309037 O\n0.823578 0.720039 0.309234 O\n0.171058 0.469356 0.687101 O\n0.170934 0.969639 0.687229 O\n0.191542 0.372466 0.421243 O\n0.191628 0.872097 0.421673 O\n0.808755 0.127041 0.577631 O\n0.806863 0.626266 0.577569 O\n0.406281 0.115130 0.414103 O\n0.404828 0.614918 0.414648 O\n0.593590 0.364207 0.584659 O\n0.593907 0.864597 0.585076 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-O-P",
"density": 2.9031911329923985,
"density_atomic": 0.09682540859316882,
"volume": 537.0491150570645,
"volume_molar": 6.219587242128996,
"formula_full": "Li12 Co4 P4 C4 O28",
"formula_reduced": "Li3CoPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -366.46746713,
"energy_per_atom": -7.047451290961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.67946713,
"band_gap": 3.018,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.241000Z",
"spacegroup": 1
},
{
"id": "mp-1289227",
"created_at": "2022-09-04T14:42:10.652522Z",
"structure_string": "Li6 V8 O16\n1.0\n1.701048 4.828994 2.959015\n-1.729970 -4.844707 8.919646\n3.635159 -4.910210 -0.002333\nLi V O\n6 8 16\ndirect\n0.499962 0.999534 0.500446 Li\n0.998807 0.500067 0.499923 Li\n0.285457 0.073264 0.067595 Li\n0.781421 0.573199 0.068641 Li\n0.213675 0.426549 0.931953 Li\n0.719113 0.925895 0.932094 Li\n0.250752 0.749017 0.500553 V\n0.250311 0.249512 0.498849 V\n0.492465 0.500101 0.499447 V\n0.750325 0.250047 0.999831 V\n0.249095 0.749927 0.000138 V\n0.750413 0.250431 0.500473 V\n0.750702 0.750812 0.500040 V\n0.005305 0.000865 0.498966 V\n0.117157 0.138029 0.700683 O\n0.587431 0.639143 0.701045 O\n0.383008 0.362247 0.298279 O\n0.913637 0.861856 0.300464 O\n0.651810 0.127181 0.264627 O\n0.141809 0.628063 0.270818 O\n0.887967 0.363255 0.267690 O\n0.374493 0.862885 0.263415 O\n0.124869 0.131446 0.264411 O\n0.613706 0.627007 0.265384 O\n0.612130 0.136464 0.732290 O\n0.125904 0.636606 0.736691 O\n0.376410 0.371127 0.732651 O\n0.887353 0.871035 0.738382 O\n0.849880 0.372098 0.736479 O\n0.354631 0.872338 0.727742 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.7978041574090144,
"density_atomic": 0.09729978494243637,
"volume": 308.325450233506,
"volume_molar": 6.189264203988493,
"formula_full": "Li6 V8 O16",
"formula_reduced": "Li3V4O8",
"formula_anonymous": "A3B4C8",
"energy": -237.23105288,
"energy_per_atom": -7.907701762666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.63905288,
"band_gap": 0.9327,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9980469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.307000Z",
"spacegroup": 15
},
{
"id": "mp-1106227",
"created_at": "2022-09-04T14:42:10.656936Z",
"structure_string": "Sr6 Ga4 P8\n1.0\n5.140171 6.630595 0.000000\n-5.140171 6.630595 0.000000\n0.000000 0.034186 6.695222\nSr Ga P\n6 4 8\ndirect\n0.005737 0.748003 0.538958 Sr\n0.251997 0.994263 0.961042 Sr\n0.994263 0.251997 0.461042 Sr\n0.748003 0.005737 0.038958 Sr\n0.400129 0.599871 0.250000 Sr\n0.599871 0.400129 0.750000 Sr\n0.824445 0.582974 0.082569 Ga\n0.417026 0.175555 0.417431 Ga\n0.175555 0.417026 0.917431 Ga\n0.582974 0.824445 0.582569 Ga\n0.057581 0.705085 0.023507 P\n0.294915 0.942419 0.476493 P\n0.942419 0.294915 0.976493 P\n0.705085 0.057581 0.523507 P\n0.740289 0.575417 0.425351 P\n0.424583 0.259711 0.074649 P\n0.259711 0.424583 0.574649 P\n0.575417 0.740289 0.925351 P\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"P"
],
"chemical_system": "Ga-P-Sr",
"density": 3.8291797661618547,
"density_atomic": 0.039440958315281834,
"volume": 456.378363226172,
"volume_molar": 15.268748573146754,
"formula_full": "Sr6 Ga4 P8",
"formula_reduced": "Sr3(GaP2)2",
"formula_anonymous": "A2B3C4",
"energy": -81.25561565,
"energy_per_atom": -4.514200869444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.25561565,
"band_gap": 1.0671999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.949000Z",
"spacegroup": 15
},
{
"id": "mp-1112159",
"created_at": "2022-09-04T14:42:10.659850Z",
"structure_string": "K2 Sc1 Cu1 Cl6\n1.0\n0.000000 5.036668 5.036668\n5.036668 0.000000 5.036668\n5.036668 5.036668 0.000000\nK Sc Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Cu\n0.751701 0.248299 0.248299 Cl\n0.248299 0.248299 0.751701 Cl\n0.248299 0.751701 0.751701 Cl\n0.248299 0.751701 0.248299 Cl\n0.751701 0.248299 0.751701 Cl\n0.751701 0.751701 0.248299 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Sc",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-K-Sc",
"density": 2.595464797050145,
"density_atomic": 0.039132719557829126,
"volume": 255.5406348700685,
"volume_molar": 15.38901673087317,
"formula_full": "K2 Sc1 Cu1 Cl6",
"formula_reduced": "K2ScCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.32745891,
"energy_per_atom": -4.432745891,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.64345891000001,
"band_gap": 1.8772,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.938000Z",
"spacegroup": 225
},
{
"id": "mp-571281",
"created_at": "2022-09-04T14:42:10.661973Z",
"structure_string": "Ge6 N8\n1.0\n-3.436678 3.436678 3.436678\n3.436678 -3.436678 3.436678\n3.436678 3.436678 -3.436678\nGe N\n6 8\ndirect\n0.875000 0.250000 0.125000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.625000 0.750000 0.375000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.500000 0.000000 0.945020 N\n0.000000 0.445020 0.500000 N\n0.554980 0.554980 0.554980 N\n0.945020 0.500000 0.000000 N\n0.054980 0.054980 0.054980 N\n0.500000 0.000000 0.445020 N\n0.445020 0.500000 0.000000 N\n0.000000 0.945020 0.500000 N\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ge",
"N"
],
"chemical_system": "Ge-N",
"density": 5.60362165934089,
"density_atomic": 0.08622863595047726,
"volume": 162.35905677599337,
"volume_molar": 6.983922096899028,
"formula_full": "Ge6 N8",
"formula_reduced": "Ge3N4",
"formula_anonymous": "A3B4",
"energy": -97.01047016,
"energy_per_atom": -6.9293192971428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.12247016,
"band_gap": 1.6238,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.247000Z",
"spacegroup": 220
}
]
}