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=volume&page=10177",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10175",
"results": [
{
"id": "mp-1006591",
"created_at": "2022-09-04T14:48:11.113901Z",
"structure_string": "Mg4 In8 Se16\n1.0\n-7.169650 0.000000 0.000000\n-0.056117 -8.298997 0.000000\n1.221737 2.133826 13.471173\nMg In Se\n4 8 16\ndirect\n0.247955 0.374537 0.001058 Mg\n0.133057 0.199272 0.298019 Mg\n0.752045 0.625463 0.998942 Mg\n0.866943 0.800728 0.701981 Mg\n0.241807 0.875883 0.000300 In\n0.138025 0.699544 0.297269 In\n0.630566 0.445686 0.297032 In\n0.758193 0.124117 0.999700 In\n0.861975 0.300456 0.702731 In\n0.630234 0.953088 0.298850 In\n0.369766 0.046912 0.701150 In\n0.369434 0.554314 0.702968 In\n0.185807 0.279827 0.618625 Se\n0.103702 0.154710 0.106613 Se\n0.183639 0.780257 0.619831 Se\n0.099320 0.647821 0.104528 Se\n0.896298 0.845290 0.893387 Se\n0.688308 0.531884 0.619940 Se\n0.814193 0.720173 0.381375 Se\n0.599803 0.403550 0.103426 Se\n0.900680 0.352179 0.895472 Se\n0.689066 0.027956 0.619669 Se\n0.816361 0.219743 0.380169 Se\n0.601148 0.897803 0.104722 Se\n0.398852 0.102197 0.895278 Se\n0.310934 0.972044 0.380331 Se\n0.400197 0.596450 0.896574 Se\n0.311692 0.468116 0.380060 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"In",
"Se"
],
"chemical_system": "In-Mg-Se",
"density": 4.7215878602033605,
"density_atomic": 0.03493245071400175,
"volume": 801.546969299149,
"volume_molar": 17.239388124538834,
"formula_full": "Mg4 In8 Se16",
"formula_reduced": "Mg(InSe2)2",
"formula_anonymous": "AB2C4",
"energy": -112.60413919000004,
"energy_per_atom": -4.021576399642859,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.05213919,
"band_gap": 0.7980999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.901000Z",
"spacegroup": 2
},
{
"id": "mp-1043548",
"created_at": "2022-09-04T14:44:08.395081Z",
"structure_string": "Mg4 Fe4 Si16 O40\n1.0\n7.333032 0.000000 0.000000\n0.000000 7.333032 0.000000\n0.000000 0.000000 14.906161\nMg Fe Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.568804 Fe\n0.000000 0.500000 0.931196 Fe\n0.000000 0.500000 0.431196 Fe\n0.500000 0.000000 0.068804 Fe\n0.162305 0.241551 0.644889 Si\n0.837695 0.758449 0.644889 Si\n0.241551 0.162305 0.855111 Si\n0.741551 0.337695 0.644889 Si\n0.258449 0.662305 0.644889 Si\n0.337695 0.741551 0.855111 Si\n0.662305 0.258449 0.855111 Si\n0.758449 0.837695 0.855111 Si\n0.337695 0.258449 0.355111 Si\n0.662305 0.741551 0.355111 Si\n0.258449 0.337695 0.144889 Si\n0.758449 0.162305 0.355111 Si\n0.241551 0.837695 0.355111 Si\n0.162305 0.758449 0.144889 Si\n0.837695 0.241551 0.144889 Si\n0.741551 0.662305 0.144889 Si\n0.232200 0.086842 0.575403 O\n0.767800 0.913158 0.575403 O\n0.086842 0.232200 0.924597 O\n0.586842 0.267800 0.575403 O\n0.413158 0.732200 0.575403 O\n0.267800 0.586842 0.924597 O\n0.732200 0.413158 0.924597 O\n0.913158 0.767800 0.924597 O\n0.267800 0.413158 0.424597 O\n0.732200 0.586842 0.424597 O\n0.413158 0.267800 0.075403 O\n0.913158 0.232200 0.424597 O\n0.086842 0.767800 0.424597 O\n0.232200 0.913158 0.075403 O\n0.767800 0.086842 0.075403 O\n0.250765 0.057715 0.375203 O\n0.586842 0.732200 0.075403 O\n0.750765 0.557715 0.624797 O\n0.442285 0.249235 0.875203 O\n0.942285 0.250765 0.624797 O\n0.057715 0.749235 0.624797 O\n0.250765 0.942285 0.875203 O\n0.749235 0.057715 0.875203 O\n0.557715 0.750765 0.875203 O\n0.695762 0.695762 0.250000 O\n0.804238 0.195762 0.250000 O\n0.195762 0.804238 0.250000 O\n0.304238 0.304238 0.250000 O\n0.804238 0.804238 0.750000 O\n0.695762 0.304238 0.750000 O\n0.304238 0.695762 0.750000 O\n0.195762 0.195762 0.750000 O\n0.942285 0.749235 0.124797 O\n0.750765 0.442285 0.124797 O\n0.249235 0.557715 0.124797 O\n0.442285 0.750765 0.375203 O\n0.557715 0.249235 0.375203 O\n0.057715 0.250765 0.124797 O\n0.749235 0.942285 0.375203 O\n0.249235 0.442285 0.624797 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Mg-O-Si",
"density": 2.9209087731588173,
"density_atomic": 0.07984486775717653,
"volume": 801.5543365246243,
"volume_molar": 7.542301627093277,
"formula_full": "Mg4 Fe4 Si16 O40",
"formula_reduced": "MgFe(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -515.94045863,
"energy_per_atom": -8.06156966609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.43645863,
"band_gap": 3.771,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.1111527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.718000Z",
"spacegroup": 130
},
{
"id": "mp-1202831",
"created_at": "2022-09-04T14:41:18.015858Z",
"structure_string": "Sc12 Ge24 Os12\n1.0\n8.203999 0.000000 0.000000\n0.000000 9.380739 0.000000\n0.000000 0.000000 10.415318\nSc Ge Os\n12 24 12\ndirect\n0.240824 0.823510 0.449174 Sc\n0.240824 0.176490 0.550826 Sc\n0.759176 0.323510 0.050826 Sc\n0.759176 0.676490 0.949174 Sc\n0.759176 0.176490 0.550826 Sc\n0.759176 0.823510 0.449174 Sc\n0.240824 0.676490 0.949174 Sc\n0.240824 0.323510 0.050826 Sc\n0.000000 0.835076 0.177710 Sc\n0.000000 0.164924 0.822290 Sc\n0.000000 0.335076 0.322290 Sc\n0.000000 0.664924 0.677710 Sc\n0.346439 0.840692 0.180674 Ge\n0.346439 0.159308 0.819326 Ge\n0.653561 0.340692 0.319326 Ge\n0.653561 0.659308 0.680674 Ge\n0.653561 0.159308 0.819326 Ge\n0.653561 0.840692 0.180674 Ge\n0.346439 0.659308 0.680674 Ge\n0.346439 0.340692 0.319326 Ge\n0.500000 0.541270 0.115340 Ge\n0.500000 0.458730 0.884660 Ge\n0.500000 0.041270 0.384660 Ge\n0.500000 0.958730 0.615340 Ge\n0.000000 0.536010 0.117346 Ge\n0.000000 0.463990 0.882654 Ge\n0.000000 0.036010 0.382654 Ge\n0.000000 0.963990 0.617346 Ge\n0.500000 0.636052 0.403714 Ge\n0.500000 0.363948 0.596286 Ge\n0.500000 0.136052 0.096286 Ge\n0.500000 0.863948 0.903714 Ge\n0.000000 0.633680 0.398699 Ge\n0.000000 0.366320 0.601301 Ge\n0.000000 0.133680 0.101301 Ge\n0.000000 0.866320 0.898699 Ge\n0.249313 0.590491 0.237754 Os\n0.249313 0.409509 0.762246 Os\n0.750687 0.090491 0.262246 Os\n0.750687 0.909509 0.737754 Os\n0.750687 0.409509 0.762246 Os\n0.750687 0.590491 0.237754 Os\n0.249313 0.909509 0.737754 Os\n0.249313 0.090491 0.262246 Os\n0.247879 0.500000 0.500000 Os\n0.752121 0.000000 0.000000 Os\n0.752121 0.500000 0.500000 Os\n0.247879 0.000000 0.000000 Os\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Sc",
"Ge",
"Os"
],
"chemical_system": "Ge-Os-Sc",
"density": 9.458252626783407,
"density_atomic": 0.05988334500969771,
"volume": 801.5584298476766,
"volume_molar": 10.05645352480686,
"formula_full": "Sc12 Ge24 Os12",
"formula_reduced": "ScGe2Os",
"formula_anonymous": "ABC2",
"energy": -346.8906836,
"energy_per_atom": -7.226889241666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.8906836,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020896,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.743000Z",
"spacegroup": 55
},
{
"id": "mp-759162",
"created_at": "2022-09-04T14:44:22.857264Z",
"structure_string": "Li4 V6 P10 O36\n1.0\n2.434661 12.984636 0.000000\n-2.434661 12.984636 0.000000\n0.000000 0.465058 12.677630\nLi V P O\n4 6 10 36\ndirect\n0.477078 0.190811 0.367119 Li\n0.190811 0.477078 0.867119 Li\n0.809189 0.522922 0.132881 Li\n0.522922 0.809189 0.632881 Li\n0.845319 0.760721 0.121288 V\n0.760721 0.845319 0.621288 V\n0.239279 0.154681 0.378712 V\n0.154681 0.239279 0.878712 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.936501 0.927168 0.095329 P\n0.927168 0.936501 0.595329 P\n0.841835 0.703829 0.372823 P\n0.703829 0.841835 0.872823 P\n0.296171 0.158165 0.127177 P\n0.158165 0.296171 0.627177 P\n0.072832 0.063499 0.404671 P\n0.063499 0.072832 0.904671 P\n0.269346 0.730654 0.250000 P\n0.730654 0.269346 0.750000 P\n0.401291 0.552447 0.343846 O\n0.783264 0.128694 0.506745 O\n0.552447 0.401291 0.843846 O\n0.017039 0.897702 0.208533 O\n0.128694 0.783264 0.006745 O\n0.897702 0.017039 0.708533 O\n0.639357 0.235557 0.070240 O\n0.235557 0.639357 0.570240 O\n0.971648 0.779955 0.116946 O\n0.779955 0.971648 0.616946 O\n0.751473 0.856503 0.463524 O\n0.764943 0.843992 0.274694 O\n0.856503 0.751473 0.963524 O\n0.843992 0.764943 0.774694 O\n0.247165 0.319444 0.125662 O\n0.161185 0.382777 0.377238 O\n0.319444 0.247165 0.625662 O\n0.382777 0.161185 0.877238 O\n0.617223 0.838815 0.122762 O\n0.680556 0.752835 0.374338 O\n0.838815 0.617223 0.622762 O\n0.752835 0.680556 0.874338 O\n0.156008 0.235057 0.225306 O\n0.143497 0.248527 0.036476 O\n0.235057 0.156008 0.725306 O\n0.248527 0.143497 0.536476 O\n0.220045 0.028352 0.383054 O\n0.028352 0.220045 0.883054 O\n0.764443 0.360643 0.429760 O\n0.360643 0.764443 0.929760 O\n0.102298 0.982961 0.291467 O\n0.871306 0.216736 0.993255 O\n0.982961 0.102298 0.791467 O\n0.447553 0.598709 0.156154 O\n0.216736 0.871306 0.493255 O\n0.598709 0.447553 0.656154 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5255875032381923,
"density_atomic": 0.06986371576007525,
"volume": 801.5605724767664,
"volume_molar": 8.619840348430838,
"formula_full": "Li4 V6 P10 O36",
"formula_reduced": "Li2V3P5O18",
"formula_anonymous": "A2B3C5D18",
"energy": -442.16330468,
"energy_per_atom": -7.895773297857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.23130468,
"band_gap": 1.0574,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.875000Z",
"spacegroup": 15
},
{
"id": "mp-1205208",
"created_at": "2022-09-04T14:41:24.293357Z",
"structure_string": "Al4 Cr8 O38\n1.0\n10.735474 0.000000 0.000000\n0.000000 5.425186 0.000000\n0.000000 5.361869 13.762821\nAl Cr O\n4 8 38\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.345144 0.500000 0.250000 Al\n0.654856 0.500000 0.750000 Al\n0.095049 0.358260 0.129271 Cr\n0.904951 0.641740 0.870729 Cr\n0.095049 0.641740 0.370729 Cr\n0.904951 0.358260 0.629271 Cr\n0.601406 0.268312 0.152802 Cr\n0.398594 0.731688 0.847198 Cr\n0.601406 0.731688 0.347198 Cr\n0.398594 0.268312 0.652802 Cr\n0.105529 0.132308 0.073635 O\n0.894471 0.867692 0.926365 O\n0.105529 0.867692 0.426365 O\n0.894471 0.132308 0.573635 O\n0.082845 0.669816 0.047133 O\n0.917155 0.330184 0.952867 O\n0.082845 0.330184 0.452867 O\n0.917155 0.669816 0.547133 O\n0.973073 0.293053 0.195202 O\n0.026927 0.706947 0.804798 O\n0.973073 0.706947 0.304798 O\n0.026927 0.293053 0.695202 O\n0.221062 0.337140 0.200327 O\n0.778938 0.662860 0.799673 O\n0.221062 0.662860 0.299673 O\n0.778938 0.337140 0.700327 O\n0.666269 0.000000 0.250000 O\n0.333731 0.000000 0.750000 O\n0.698881 0.508483 0.120690 O\n0.301119 0.491517 0.879310 O\n0.698881 0.491517 0.379310 O\n0.301119 0.508483 0.620690 O\n0.465291 0.356736 0.192346 O\n0.534709 0.643264 0.807654 O\n0.465291 0.643264 0.307654 O\n0.534709 0.356736 0.692346 O\n0.574461 0.179846 0.061400 O\n0.425539 0.820154 0.938600 O\n0.574461 0.820154 0.438600 O\n0.425539 0.179846 0.561400 O\n0.885409 0.884083 0.105306 O\n0.114591 0.115917 0.894694 O\n0.885409 0.115917 0.394694 O\n0.114591 0.884083 0.605306 O\n0.345141 0.805323 0.133259 O\n0.654859 0.194677 0.866741 O\n0.345141 0.194677 0.366741 O\n0.654859 0.805323 0.633259 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Al",
"Cr",
"O"
],
"chemical_system": "Al-Cr-O",
"density": 2.3447856901007156,
"density_atomic": 0.06237731632414491,
"volume": 801.5734396166397,
"volume_molar": 9.65437616569753,
"formula_full": "Al4 Cr8 O38",
"formula_reduced": "Al2Cr4O19",
"formula_anonymous": "A2B4C19",
"energy": -347.51061074,
"energy_per_atom": -6.9502122148000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.41261074,
"band_gap": 0.1333999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.793000Z",
"spacegroup": 13
},
{
"id": "mp-559066",
"created_at": "2022-09-04T14:41:51.367574Z",
"structure_string": "Ba6 Y2 B18 O36\n1.0\n3.642922 -6.309726 0.000000\n3.642922 6.309726 0.000000\n0.000000 0.000000 17.437045\nBa Y B O\n6 2 18 36\ndirect\n0.666667 0.333333 0.367626 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.632374 Ba\n0.333333 0.666667 0.867626 Ba\n0.000000 0.000000 0.750000 Ba\n0.666667 0.333333 0.132374 Ba\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.449997 0.284475 0.918127 B\n0.284475 0.834478 0.418127 B\n0.715525 0.165522 0.581873 B\n0.550003 0.715525 0.081873 B\n0.621648 0.504256 0.750000 B\n0.495744 0.117392 0.750000 B\n0.834478 0.550003 0.918127 B\n0.834478 0.550003 0.581873 B\n0.165522 0.449997 0.081873 B\n0.284475 0.834478 0.081873 B\n0.165522 0.449997 0.418127 B\n0.550003 0.715525 0.418127 B\n0.378352 0.495744 0.250000 B\n0.882608 0.378352 0.750000 B\n0.449997 0.284475 0.581873 B\n0.715525 0.165522 0.918127 B\n0.117392 0.621648 0.250000 B\n0.504256 0.882608 0.250000 B\n0.250546 0.245189 0.580991 O\n0.496107 0.876463 0.418047 O\n0.496107 0.876463 0.081953 O\n0.994644 0.749454 0.580991 O\n0.754811 0.005356 0.919009 O\n0.245189 0.994644 0.419009 O\n0.333463 0.919852 0.750000 O\n0.005356 0.250546 0.080991 O\n0.380357 0.503893 0.418047 O\n0.167661 0.458222 0.250000 O\n0.503893 0.123537 0.918047 O\n0.413612 0.333463 0.250000 O\n0.754811 0.005356 0.580991 O\n0.080148 0.413612 0.750000 O\n0.245189 0.994644 0.080991 O\n0.876463 0.380357 0.918047 O\n0.619643 0.496107 0.918047 O\n0.005356 0.250546 0.419009 O\n0.290561 0.832339 0.250000 O\n0.541778 0.709439 0.250000 O\n0.749454 0.754811 0.080991 O\n0.919852 0.586388 0.250000 O\n0.619643 0.496107 0.581953 O\n0.876463 0.380357 0.581953 O\n0.832339 0.541778 0.750000 O\n0.503893 0.123537 0.581953 O\n0.666537 0.080148 0.250000 O\n0.749454 0.754811 0.419009 O\n0.123537 0.619643 0.418047 O\n0.709439 0.167661 0.750000 O\n0.458222 0.290561 0.750000 O\n0.380357 0.503893 0.081953 O\n0.994644 0.749454 0.919009 O\n0.586388 0.666537 0.750000 O\n0.123537 0.619643 0.081953 O\n0.250546 0.245189 0.919009 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Ba",
"Y",
"B",
"O"
],
"chemical_system": "B-Ba-O-Y",
"density": 3.6714308652632597,
"density_atomic": 0.07734432125287256,
"volume": 801.6102410065085,
"volume_molar": 7.7861446870947075,
"formula_full": "Ba6 Y2 B18 O36",
"formula_reduced": "Ba3Y(BO2)9",
"formula_anonymous": "AB3C9D18",
"energy": -516.88403322,
"energy_per_atom": -8.336839245483871,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.15203322,
"band_gap": 5.1877,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.268000Z",
"spacegroup": 176
},
{
"id": "mp-1180800",
"created_at": "2022-09-04T14:44:18.663506Z",
"structure_string": "Na10 As4 O36\n1.0\n7.439013 0.000000 0.000000\n0.000000 7.280509 0.000000\n0.000000 3.838281 14.801069\nNa As O\n10 4 36\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.034084 0.304004 0.725969 Na\n0.965916 0.695996 0.274031 Na\n0.034084 0.695996 0.774031 Na\n0.965916 0.304004 0.225969 Na\n0.655540 0.148524 0.909189 Na\n0.344460 0.851476 0.090811 Na\n0.655540 0.851476 0.590811 Na\n0.344460 0.148524 0.409189 Na\n0.328002 0.912496 0.860766 As\n0.671998 0.087504 0.139234 As\n0.328002 0.087504 0.639234 As\n0.671998 0.912496 0.360766 As\n0.563642 0.502179 0.974255 O\n0.436358 0.497821 0.025745 O\n0.563642 0.497821 0.525745 O\n0.436358 0.502179 0.474255 O\n0.987688 0.070668 0.968409 O\n0.012312 0.929332 0.031591 O\n0.987688 0.929332 0.531591 O\n0.012312 0.070668 0.468409 O\n0.898707 0.397651 0.849530 O\n0.101293 0.602349 0.150470 O\n0.898707 0.602349 0.650470 O\n0.101293 0.397651 0.349530 O\n0.218869 0.000000 0.750000 O\n0.781131 0.000000 0.250000 O\n0.824948 0.987725 0.711235 O\n0.175052 0.012275 0.288765 O\n0.824948 0.012275 0.788765 O\n0.175052 0.987725 0.211235 O\n0.372487 0.500000 0.750000 O\n0.627513 0.500000 0.250000 O\n0.542800 0.462001 0.798573 O\n0.457200 0.537999 0.201427 O\n0.542800 0.537999 0.701427 O\n0.457200 0.462001 0.298573 O\n0.179489 0.735486 0.906051 O\n0.820511 0.264514 0.093949 O\n0.179489 0.264514 0.593949 O\n0.820511 0.735486 0.406051 O\n0.541040 0.837701 0.847533 O\n0.458960 0.162299 0.152467 O\n0.541040 0.162299 0.652467 O\n0.458960 0.837701 0.347533 O\n0.339551 0.094004 0.912310 O\n0.660449 0.905996 0.087690 O\n0.339551 0.905996 0.587690 O\n0.660449 0.094004 0.412310 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Na",
"As",
"O"
],
"chemical_system": "As-Na-O",
"density": 2.290141147813354,
"density_atomic": 0.0623734634947542,
"volume": 801.622953072105,
"volume_molar": 9.654972519694182,
"formula_full": "Na10 As4 O36",
"formula_reduced": "Na5(AsO9)2",
"formula_anonymous": "A2B5C18",
"energy": -237.75100564,
"energy_per_atom": -4.7550201128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.75100564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.7384472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.394000Z",
"spacegroup": 13
},
{
"id": "mp-1209051",
"created_at": "2022-09-04T14:43:20.354506Z",
"structure_string": "Sm4 U8 Se20\n1.0\n0.000000 0.000000 -7.806546\n0.000000 -8.253302 0.000000\n-12.442496 0.000000 0.000000\nSm U Se\n4 8 20\ndirect\n0.918674 0.750000 0.994430 Sm\n0.081326 0.250000 0.005570 Sm\n0.418674 0.250000 0.505570 Sm\n0.581326 0.750000 0.494430 Sm\n0.986076 0.000226 0.681266 U\n0.013924 0.999774 0.318734 U\n0.486076 0.999774 0.818734 U\n0.013924 0.500226 0.318734 U\n0.513924 0.000226 0.181266 U\n0.986076 0.499774 0.681266 U\n0.513924 0.499774 0.181266 U\n0.486076 0.500226 0.818734 U\n0.704088 0.750000 0.716732 Se\n0.295912 0.250000 0.283268 Se\n0.204088 0.250000 0.783268 Se\n0.795912 0.750000 0.216732 Se\n0.175637 0.750000 0.815419 Se\n0.824363 0.250000 0.184581 Se\n0.675637 0.250000 0.684581 Se\n0.324363 0.750000 0.315419 Se\n0.529685 0.750000 0.000284 Se\n0.470315 0.250000 0.999716 Se\n0.029685 0.250000 0.499716 Se\n0.970315 0.750000 0.500284 Se\n0.834778 0.455564 0.893013 Se\n0.165222 0.544436 0.106987 Se\n0.334778 0.544436 0.606987 Se\n0.165222 0.955564 0.106987 Se\n0.665222 0.455564 0.393013 Se\n0.834778 0.044436 0.893013 Se\n0.665222 0.044436 0.393013 Se\n0.334778 0.955564 0.606987 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Sm",
"U",
"Se"
],
"chemical_system": "Se-Sm-U",
"density": 8.461226161700726,
"density_atomic": 0.03991680831857411,
"volume": 801.6673012684168,
"volume_molar": 15.086729159149167,
"formula_full": "Sm4 U8 Se20",
"formula_reduced": "SmU2Se5",
"formula_anonymous": "AB2C5",
"energy": -231.57020279,
"energy_per_atom": -7.2365688371875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.13020279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.999278,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.785000Z",
"spacegroup": 62
},
{
"id": "mp-650228",
"created_at": "2022-09-04T14:41:59.894966Z",
"structure_string": "K4 In4 Mo8 O32\n1.0\n5.986817 0.000000 0.000000\n0.000000 8.887726 0.000000\n0.000000 0.000000 15.066523\nK In Mo O\n4 4 8 32\ndirect\n0.250000 0.546901 0.376246 K\n0.250000 0.953099 0.876246 K\n0.750000 0.453099 0.623754 K\n0.750000 0.046901 0.123754 K\n0.250000 0.695473 0.105573 In\n0.750000 0.195473 0.394427 In\n0.250000 0.804527 0.605573 In\n0.750000 0.304527 0.894427 In\n0.250000 0.996877 0.283561 Mo\n0.750000 0.003123 0.716439 Mo\n0.750000 0.496877 0.216439 Mo\n0.250000 0.217466 0.538371 Mo\n0.750000 0.717466 0.961629 Mo\n0.250000 0.282534 0.038371 Mo\n0.750000 0.782534 0.461629 Mo\n0.250000 0.503123 0.783561 Mo\n0.750000 0.091249 0.825932 O\n0.250000 0.591249 0.674068 O\n0.250000 0.281679 0.647780 O\n0.506049 0.794702 0.018823 O\n0.750000 0.408751 0.325932 O\n0.501904 0.105278 0.303957 O\n0.493951 0.294702 0.481177 O\n0.250000 0.650260 0.859580 O\n0.506049 0.705298 0.518823 O\n0.493951 0.205298 0.981177 O\n0.750000 0.718321 0.352220 O\n0.250000 0.908751 0.174068 O\n0.001904 0.894722 0.696043 O\n0.006049 0.205298 0.981177 O\n0.750000 0.150260 0.640420 O\n0.998096 0.105278 0.303957 O\n0.993951 0.794702 0.018823 O\n0.750000 0.515922 0.966467 O\n0.250000 0.849740 0.359580 O\n0.750000 0.984078 0.466467 O\n0.501904 0.394722 0.803957 O\n0.498096 0.894722 0.696043 O\n0.250000 0.484078 0.033533 O\n0.001904 0.605278 0.196043 O\n0.750000 0.781679 0.852220 O\n0.250000 0.015922 0.533533 O\n0.006049 0.294702 0.481177 O\n0.498096 0.605278 0.196043 O\n0.250000 0.218321 0.147780 O\n0.993951 0.705298 0.518823 O\n0.998096 0.394722 0.803957 O\n0.750000 0.349740 0.140420 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"In",
"Mo",
"O"
],
"chemical_system": "In-K-Mo-O",
"density": 3.9255153007702477,
"density_atomic": 0.0598744528889395,
"volume": 801.677471509171,
"volume_molar": 10.057947036560662,
"formula_full": "K4 In4 Mo8 O32",
"formula_reduced": "KIn(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -359.57770006000004,
"energy_per_atom": -7.4912020845833345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.97770006,
"band_gap": 3.6425,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014659,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.239000Z",
"spacegroup": 62
},
{
"id": "mp-19511",
"created_at": "2022-09-04T14:47:11.728511Z",
"structure_string": "Li40 Fe8 O32\n1.0\n9.257859 0.000000 0.000000\n0.000000 9.300987 0.000000\n0.000000 0.000000 9.310271\nLi Fe O\n40 8 32\ndirect\n0.103523 0.617826 0.156188 Li\n0.603523 0.382174 0.343812 Li\n0.396477 0.117826 0.843812 Li\n0.896477 0.882174 0.656188 Li\n0.896477 0.382174 0.843812 Li\n0.396477 0.617826 0.656188 Li\n0.603523 0.882174 0.156188 Li\n0.103523 0.117826 0.343812 Li\n0.162276 0.390232 0.381487 Li\n0.662276 0.609768 0.118513 Li\n0.337724 0.890232 0.618513 Li\n0.837724 0.109768 0.881487 Li\n0.837724 0.609768 0.618513 Li\n0.337724 0.390232 0.881487 Li\n0.662276 0.109768 0.381487 Li\n0.162276 0.890232 0.118513 Li\n0.893183 0.627453 0.353068 Li\n0.393183 0.372547 0.146932 Li\n0.606817 0.127453 0.646932 Li\n0.875284 0.646496 0.879684 Li\n0.106817 0.372547 0.646932 Li\n0.606817 0.627453 0.853068 Li\n0.393183 0.872547 0.353068 Li\n0.893183 0.127453 0.146932 Li\n0.857544 0.388710 0.107036 Li\n0.357544 0.611290 0.392964 Li\n0.642456 0.888710 0.892964 Li\n0.142456 0.111290 0.607036 Li\n0.142456 0.611290 0.892964 Li\n0.642456 0.388710 0.607036 Li\n0.357544 0.111290 0.107036 Li\n0.857544 0.888710 0.392964 Li\n0.875284 0.146496 0.620316 Li\n0.375284 0.853504 0.879684 Li\n0.624716 0.646496 0.379684 Li\n0.124716 0.353504 0.120316 Li\n0.124716 0.853504 0.379684 Li\n0.624716 0.146496 0.120316 Li\n0.375284 0.353504 0.620316 Li\n0.106817 0.872547 0.853068 Li\n0.881965 0.354167 0.383727 Fe\n0.381965 0.645833 0.116273 Fe\n0.618035 0.854167 0.616273 Fe\n0.118035 0.145833 0.883727 Fe\n0.118035 0.645833 0.616273 Fe\n0.618035 0.354167 0.883727 Fe\n0.381965 0.145833 0.383727 Fe\n0.881965 0.854167 0.116273 Fe\n0.754263 0.494047 0.465886 O\n0.254263 0.505953 0.034114 O\n0.745737 0.994047 0.534114 O\n0.245737 0.005953 0.965886 O\n0.245737 0.505953 0.534114 O\n0.745737 0.494047 0.965886 O\n0.254263 0.005953 0.465886 O\n0.754263 0.994047 0.034114 O\n0.999107 0.467528 0.256630 O\n0.499107 0.532472 0.243370 O\n0.500893 0.967528 0.743370 O\n0.000893 0.032472 0.756630 O\n0.000893 0.532472 0.743370 O\n0.500893 0.467528 0.756630 O\n0.499107 0.032472 0.256630 O\n0.999107 0.967528 0.243370 O\n0.759064 0.252018 0.254027 O\n0.259064 0.747982 0.245973 O\n0.740936 0.752018 0.745973 O\n0.240936 0.247982 0.754027 O\n0.016683 0.749021 0.004193 O\n0.740936 0.252018 0.754027 O\n0.259064 0.247982 0.254027 O\n0.759064 0.752018 0.245973 O\n0.016683 0.249021 0.495807 O\n0.516683 0.750979 0.004193 O\n0.483317 0.749021 0.504193 O\n0.983317 0.250979 0.995807 O\n0.983317 0.750979 0.504193 O\n0.483317 0.249021 0.995807 O\n0.516683 0.250979 0.495807 O\n0.240936 0.747982 0.745973 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 2.5609401429586884,
"density_atomic": 0.09979023953889532,
"volume": 801.6816110439172,
"volume_molar": 6.03479938301255,
"formula_full": "Li40 Fe8 O32",
"formula_reduced": "Li5FeO4",
"formula_anonymous": "AB4C5",
"energy": -467.48117695,
"energy_per_atom": -5.843514711875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.44917695,
"band_gap": 3.0546,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0374608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.793000Z",
"spacegroup": 61
},
{
"id": "mp-1219612",
"created_at": "2022-09-04T14:41:02.720479Z",
"structure_string": "S20 N8 O8 F4\n1.0\n5.430020 6.114766 0.000000\n-5.430020 6.114766 0.000000\n0.000000 3.019275 12.072601\nS N O F\n20 8 8 4\ndirect\n0.595614 0.891251 0.690507 S\n0.108749 0.404386 0.809493 S\n0.404386 0.108749 0.309493 S\n0.891251 0.595614 0.190507 S\n0.307002 0.714984 0.537965 S\n0.285016 0.692998 0.962035 S\n0.692998 0.285016 0.462035 S\n0.714984 0.307002 0.037965 S\n0.989980 0.731164 0.485260 S\n0.268836 0.010020 0.014740 S\n0.010020 0.268836 0.514740 S\n0.731164 0.989980 0.985260 S\n0.396444 0.033407 0.664640 S\n0.966593 0.603556 0.835360 S\n0.603556 0.966593 0.335360 S\n0.033408 0.396444 0.164640 S\n0.178054 0.560916 0.393493 S\n0.439084 0.821946 0.106507 S\n0.821946 0.439084 0.606507 S\n0.560916 0.178054 0.893493 S\n0.329898 0.594817 0.448630 N\n0.405183 0.670102 0.051370 N\n0.670102 0.405183 0.551370 N\n0.594817 0.329898 0.948630 N\n0.117389 0.787044 0.551706 N\n0.212956 0.882611 0.948294 N\n0.882611 0.212956 0.448294 N\n0.787044 0.117389 0.051706 N\n0.594171 0.717034 0.681126 O\n0.282966 0.405829 0.818874 O\n0.405829 0.282966 0.318874 O\n0.717034 0.594171 0.181126 O\n0.752226 0.966248 0.653208 O\n0.033752 0.247774 0.846792 O\n0.247774 0.033752 0.346792 O\n0.966248 0.752226 0.153208 O\n0.585541 0.870983 0.834864 F\n0.129017 0.414459 0.665136 F\n0.414459 0.129017 0.165136 F\n0.870983 0.585541 0.334864 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"S",
"N",
"O",
"F"
],
"chemical_system": "F-N-O-S",
"density": 1.9829158435955772,
"density_atomic": 0.0498939487892013,
"volume": 801.7004260175398,
"volume_molar": 12.069882032073977,
"formula_full": "S20 N8 O8 F4",
"formula_reduced": "S5N2O2F",
"formula_anonymous": "AB2C2D5",
"energy": -216.50604423,
"energy_per_atom": -5.412651105749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.27404423,
"band_gap": 1.0602999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.478000Z",
"spacegroup": 15
},
{
"id": "mp-1093686",
"created_at": "2022-09-04T14:43:23.371525Z",
"structure_string": "Zr1 Ga1 Ru2\n1.0\n-4.730389 5.471871 7.743730\n4.730389 -5.471871 7.743730\n4.730389 5.471871 -7.743730\nZr Ga Ru\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ga\n0.000000 0.261970 0.261970 Ru\n0.000000 0.738030 0.738030 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Ga",
"Ru"
],
"chemical_system": "Ga-Ru-Zr",
"density": 0.7519983667844804,
"density_atomic": 0.004989041213407532,
"volume": 801.7572573364225,
"volume_molar": 120.70737647578699,
"formula_full": "Zr1 Ga1 Ru2",
"formula_reduced": "ZrGaRu2",
"formula_anonymous": "ABC2",
"energy": -19.42413919,
"energy_per_atom": -4.8560347975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.42413919,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6665723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.972000Z",
"spacegroup": 71
}
]
}