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=-total_magnetization&page=12140",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12138",
"results": [
{
"id": "mp-775867",
"created_at": "2022-09-04T14:42:24.944692Z",
"structure_string": "Li8 Sb8 P8 O40\n1.0\n8.367660 0.000000 0.000000\n3.954319 9.592741 0.000000\n4.044424 0.622767 10.271350\nLi Sb P O\n8 8 8 40\ndirect\n0.985729 0.921902 0.739286 Li\n0.765202 0.819843 0.017300 Li\n0.228813 0.273766 0.647643 Li\n0.458100 0.420416 0.269091 Li\n0.471881 0.528158 0.909566 Li\n0.719991 0.666371 0.509030 Li\n0.984016 0.022096 0.398873 Li\n0.206913 0.170679 0.021700 Li\n0.000219 0.997020 0.010052 Sb\n0.490875 0.500274 0.509273 Sb\n0.744423 0.746075 0.752176 Sb\n0.625332 0.124522 0.627447 Sb\n0.873044 0.373862 0.879618 Sb\n0.113936 0.624371 0.132561 Sb\n0.383256 0.872846 0.373043 Sb\n0.245123 0.246893 0.259689 Sb\n0.602956 0.175211 0.928648 P\n0.144199 0.573074 0.819742 P\n0.101441 0.685600 0.424869 P\n0.353215 0.931674 0.672543 P\n0.652678 0.071976 0.319492 P\n0.899926 0.319789 0.569147 P\n0.852844 0.427895 0.178482 P\n0.399710 0.816253 0.071339 P\n0.646675 0.305391 0.945397 O\n0.209780 0.542247 0.942690 O\n0.770329 0.039093 0.921316 O\n0.303297 0.589172 0.700116 O\n0.973194 0.708650 0.837450 O\n0.553647 0.208765 0.799594 O\n0.782856 0.949636 0.678771 O\n0.573929 0.822095 0.957679 O\n0.140922 0.816987 0.442337 O\n0.097214 0.446099 0.800573 O\n0.463396 0.295976 0.576359 O\n0.274499 0.555343 0.410231 O\n0.936398 0.669190 0.540478 O\n0.036753 0.201845 0.927288 O\n0.709948 0.542452 0.824468 O\n0.392586 0.064993 0.686835 O\n0.529876 0.802853 0.657103 O\n0.719983 0.044532 0.442420 O\n0.190917 0.916008 0.788423 O\n0.041388 0.718320 0.300230 O\n0.963058 0.291601 0.693476 O\n0.820810 0.078146 0.202214 O\n0.291997 0.961200 0.548974 O\n0.487848 0.208209 0.330077 O\n0.601995 0.944599 0.309310 O\n0.281812 0.453688 0.178706 O\n0.964708 0.796411 0.071422 O\n0.067692 0.327570 0.452794 O\n0.734430 0.455394 0.578447 O\n0.530636 0.699847 0.433231 O\n0.894436 0.556096 0.200375 O\n0.853811 0.190179 0.554680 O\n0.432786 0.165619 0.040189 O\n0.219131 0.043321 0.319685 O\n0.456347 0.785631 0.197387 O\n0.025721 0.295836 0.165020 O\n0.685974 0.412692 0.290486 O\n0.240572 0.955974 0.074846 O\n0.801172 0.463527 0.049665 O\n0.347857 0.693223 0.051262 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.861727996879601,
"density_atomic": 0.07762573075113799,
"volume": 824.4688891261969,
"volume_molar": 7.7579182852481114,
"formula_full": "Li8 Sb8 P8 O40",
"formula_reduced": "LiSbPO5",
"formula_anonymous": "ABCD5",
"energy": -438.96485988,
"energy_per_atom": -6.858825935625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -411.48485988,
"band_gap": 1.5947999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.152000Z",
"spacegroup": 1
},
{
"id": "mp-1221438",
"created_at": "2022-09-04T14:42:20.929439Z",
"structure_string": "Na2 Co6 O12\n1.0\n-4.236379 2.445863 0.016436\n-1.427665 0.824261 5.643256\n4.241505 7.346466 0.000004\nNa Co O\n2 6 12\ndirect\n0.000001 0.500000 0.166688 Na\n0.500000 0.500000 0.666689 Na\n0.500000 0.000000 0.166666 Co\n0.500000 0.000000 0.833843 Co\n0.500000 0.000000 0.499475 Co\n0.000000 0.000000 0.666668 Co\n0.000000 0.000000 0.333854 Co\n0.000000 0.000000 0.999462 Co\n0.780309 0.172317 0.166664 O\n0.280304 0.172313 0.666667 O\n0.219691 0.827683 0.166664 O\n0.719697 0.827686 0.666667 O\n0.272203 0.171618 0.999283 O\n0.772200 0.171609 0.499281 O\n0.272204 0.171607 0.334047 O\n0.772206 0.171600 0.834051 O\n0.727796 0.828393 0.334048 O\n0.227795 0.828399 0.834052 O\n0.727796 0.828383 0.999284 O\n0.227798 0.828392 0.499282 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 4.198953200002827,
"density_atomic": 0.08548987521512219,
"volume": 233.94583217805686,
"volume_molar": 7.044273657957978,
"formula_full": "Na2 Co6 O12",
"formula_reduced": "Na(CoO2)3",
"formula_anonymous": "AB3C6",
"energy": -132.1364176,
"energy_per_atom": -6.606820879999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.0644176,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.239000Z",
"spacegroup": 12
},
{
"id": "mp-584134",
"created_at": "2022-09-04T14:42:20.893341Z",
"structure_string": "Li2 Bi2 P4 O14\n1.0\n-6.578126 0.000000 0.000000\n-0.234128 -6.672792 0.000000\n2.878653 0.638191 6.123565\nLi Bi P O\n2 2 4 14\ndirect\n0.770042 0.651188 0.921512 Li\n0.229958 0.348812 0.078488 Li\n0.807693 0.143557 0.247655 Bi\n0.192307 0.856443 0.752345 Bi\n0.260647 0.853522 0.234948 P\n0.739353 0.146478 0.765052 P\n0.685060 0.642079 0.357814 P\n0.314940 0.357921 0.642186 P\n0.684664 0.970737 0.864883 O\n0.139073 0.922407 0.380976 O\n0.865113 0.309598 0.955314 O\n0.721462 0.754984 0.192954 O\n0.406517 0.573824 0.733616 O\n0.485088 0.759354 0.404481 O\n0.134887 0.690402 0.044686 O\n0.593483 0.426176 0.266384 O\n0.315336 0.029263 0.135117 O\n0.278538 0.245016 0.807046 O\n0.879072 0.648325 0.587309 O\n0.514912 0.240646 0.595519 O\n0.860927 0.077593 0.619024 O\n0.120928 0.351675 0.412691 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 4.817025290462875,
"density_atomic": 0.08184809454327382,
"volume": 268.7906190457299,
"volume_molar": 7.357704285731466,
"formula_full": "Li2 Bi2 P4 O14",
"formula_reduced": "LiBiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -157.79609748,
"energy_per_atom": -7.172549885454544,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.17809748,
"band_gap": 3.6507,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.378000Z",
"spacegroup": 2
},
{
"id": "mp-1245246",
"created_at": "2022-09-04T14:42:25.443581Z",
"structure_string": "Zn50 S50\n1.0\n13.690060 -0.122279 -0.338751\n-0.110739 13.564430 -0.115909\n-0.291043 -0.137266 12.539369\nZn S\n50 50\ndirect\n0.706497 0.046780 0.576804 Zn\n0.080580 0.532889 0.685614 Zn\n0.927127 0.208865 0.982535 Zn\n0.604485 0.438256 0.596622 Zn\n0.017615 0.053440 0.546222 Zn\n0.549766 0.011480 0.442914 Zn\n0.772994 0.542063 0.294706 Zn\n0.496306 0.820751 0.293151 Zn\n0.503974 0.264568 0.683118 Zn\n0.868973 0.001194 0.163287 Zn\n0.967142 0.470762 0.526656 Zn\n0.467301 0.947889 0.111031 Zn\n0.003894 0.520994 0.279088 Zn\n0.911356 0.230796 0.700937 Zn\n0.431803 0.721124 0.539317 Zn\n0.626516 0.595318 0.012727 Zn\n0.184997 0.955328 0.804844 Zn\n0.218392 0.007103 0.211880 Zn\n0.202562 0.159303 0.092488 Zn\n0.259905 0.512679 0.207424 Zn\n0.039076 0.466320 0.877798 Zn\n0.396519 0.119880 0.901412 Zn\n0.664103 0.319691 0.357153 Zn\n0.738031 0.000183 0.869138 Zn\n0.480597 0.853553 0.932865 Zn\n0.104952 0.738815 0.038870 Zn\n0.514430 0.968111 0.698739 Zn\n0.493273 0.524599 0.330185 Zn\n0.889068 0.269954 0.285684 Zn\n0.281659 0.318485 0.888078 Zn\n0.025110 0.866485 0.392613 Zn\n0.832852 0.831350 0.661060 Zn\n0.107799 0.142045 0.270079 Zn\n0.444549 0.377263 0.108604 Zn\n0.756753 0.299958 0.881604 Zn\n0.315713 0.874179 0.028794 Zn\n0.705572 0.955542 0.367696 Zn\n0.946638 0.406165 0.709082 Zn\n0.272531 0.819238 0.704793 Zn\n0.880000 0.389089 0.017712 Zn\n0.687456 0.652041 0.780797 Zn\n0.695297 0.815370 0.067731 Zn\n0.357438 0.455898 0.613470 Zn\n0.113689 0.732206 0.284824 Zn\n0.155390 0.265958 0.593054 Zn\n0.365291 0.613119 0.940609 Zn\n0.854475 0.744691 0.211870 Zn\n0.927177 0.665853 0.845208 Zn\n0.055954 0.698462 0.468607 Zn\n0.085202 0.819890 0.713227 Zn\n0.613580 0.902881 0.200433 S\n0.356238 0.220024 0.758834 S\n0.403755 0.956382 0.360164 S\n0.626453 0.217817 0.216039 S\n0.210039 0.414194 0.672916 S\n0.251009 0.026162 0.957219 S\n0.858689 0.569466 0.973788 S\n0.728513 0.515319 0.893861 S\n0.835705 0.139032 0.839693 S\n0.152645 0.682108 0.626950 S\n0.028692 0.795203 0.886217 S\n0.612888 0.747633 0.916755 S\n0.068167 0.384698 0.045157 S\n0.475752 0.539532 0.048104 S\n0.909679 0.599166 0.418558 S\n0.860313 0.895667 0.308034 S\n0.532246 0.011436 0.878953 S\n0.215274 0.582571 0.042591 S\n0.428117 0.606376 0.678821 S\n0.603861 0.270796 0.954269 S\n0.649123 0.479409 0.400096 S\n0.576735 0.607962 0.636908 S\n0.071574 0.152745 0.685686 S\n0.862946 0.423735 0.206278 S\n0.352855 0.241059 0.040920 S\n0.972027 0.888057 0.588879 S\n0.436798 0.682221 0.362571 S\n0.774371 0.188039 0.389532 S\n0.612691 0.331933 0.103409 S\n0.829861 0.667882 0.691491 S\n0.232705 0.495250 0.894955 S\n0.100302 0.252256 0.963834 S\n0.392226 0.056167 0.232525 S\n0.946920 0.151591 0.165843 S\n0.845617 0.136439 0.536092 S\n0.152741 0.276543 0.401695 S\n0.395741 0.873786 0.600854 S\n0.704290 0.663693 0.183577 S\n0.669846 0.319248 0.703444 S\n0.109775 0.015739 0.398300 S\n0.378002 0.411642 0.270620 S\n0.206677 0.836333 0.165956 S\n0.164274 0.572745 0.336630 S\n0.334275 0.766510 0.875822 S\n0.700674 0.921812 0.701600 S\n0.990553 0.670353 0.153737 S\n0.460395 0.360420 0.529678 S\n0.020554 0.352002 0.384105 S\n0.546499 0.105890 0.594561 S\n0.815628 0.918916 0.011387 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.478154553705746,
"density_atomic": 0.042977483871985245,
"volume": 2326.799779574456,
"volume_molar": 14.012315792934347,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -333.96034736,
"energy_per_atom": -3.3396034736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.81034736,
"band_gap": 0.8743000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.197000Z",
"spacegroup": 1
},
{
"id": "mp-25542",
"created_at": "2022-09-04T14:42:17.357496Z",
"structure_string": "Li2 Mn2 O4\n1.0\n3.164144 -0.161280 0.114534\n-0.279376 5.137354 -0.114578\n0.198783 -0.114111 5.166693\nLi Mn O\n2 2 4\ndirect\n0.499634 0.166970 0.416576 Li\n0.999634 0.666971 0.416575 Li\n0.482231 0.505696 0.976338 Mn\n0.982254 0.005680 0.976352 Mn\n0.042549 0.318667 0.214946 O\n0.542544 0.818666 0.214939 O\n0.475531 0.175324 0.783533 O\n0.975518 0.675324 0.783539 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.729263300906786,
"density_atomic": 0.09569094193384586,
"volume": 83.60247938128407,
"volume_molar": 6.293323733988629,
"formula_full": "Li2 Mn2 O4",
"formula_reduced": "LiMnO2",
"formula_anonymous": "ABC2",
"energy": -59.03702229,
"energy_per_atom": -7.37962778625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.95302229,
"band_gap": 1.4906,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.105000Z",
"spacegroup": 8
},
{
"id": "mp-646749",
"created_at": "2022-09-04T14:44:12.861639Z",
"structure_string": "Nb8 Ni16 O36\n1.0\n5.122533 0.000000 0.000000\n0.000000 8.812515 0.000000\n0.000000 0.000000 14.490882\nNb Ni O\n8 16 36\ndirect\n0.498310 0.530849 0.355315 Nb\n0.998310 0.969151 0.355315 Nb\n0.001690 0.969151 0.855315 Nb\n0.501690 0.530849 0.855315 Nb\n0.498310 0.469151 0.144685 Nb\n0.998310 0.030849 0.144685 Nb\n0.501690 0.469151 0.644685 Nb\n0.001690 0.030849 0.644685 Nb\n0.994530 0.664717 0.002933 Ni\n0.501028 0.837243 0.186748 Ni\n0.505470 0.164717 0.997067 Ni\n0.998972 0.337243 0.813252 Ni\n0.494530 0.835283 0.002933 Ni\n0.498972 0.162757 0.813252 Ni\n0.505470 0.835283 0.502933 Ni\n0.501028 0.162757 0.313252 Ni\n0.001028 0.337243 0.313252 Ni\n0.001028 0.662757 0.186748 Ni\n0.494530 0.164717 0.497067 Ni\n0.005470 0.335283 0.997067 Ni\n0.994530 0.335283 0.497067 Ni\n0.998972 0.662757 0.686748 Ni\n0.498972 0.837243 0.686748 Ni\n0.005470 0.664717 0.502933 Ni\n0.647000 0.350454 0.749178 O\n0.827312 0.835005 0.597058 O\n0.672688 0.335005 0.402942 O\n0.327312 0.664995 0.597058 O\n0.209695 0.500000 0.750000 O\n0.170453 0.170971 0.071052 O\n0.329547 0.329029 0.571052 O\n0.834466 0.503803 0.585178 O\n0.829547 0.170971 0.571052 O\n0.670453 0.329029 0.071052 O\n0.327312 0.335005 0.902942 O\n0.172688 0.164995 0.402942 O\n0.665534 0.996197 0.085178 O\n0.353000 0.350454 0.249178 O\n0.334466 0.996197 0.585178 O\n0.147000 0.850454 0.750822 O\n0.672688 0.664995 0.097058 O\n0.165534 0.496197 0.414822 O\n0.329547 0.670971 0.928948 O\n0.790305 0.500000 0.250000 O\n0.853000 0.149546 0.249178 O\n0.853000 0.850454 0.250822 O\n0.647000 0.649546 0.750822 O\n0.834466 0.496197 0.914822 O\n0.290305 0.000000 0.250000 O\n0.165534 0.503803 0.085178 O\n0.172688 0.835005 0.097058 O\n0.665534 0.003803 0.414822 O\n0.709695 0.000000 0.750000 O\n0.170453 0.829029 0.428948 O\n0.670453 0.670971 0.428948 O\n0.334466 0.003803 0.914822 O\n0.147000 0.149546 0.749178 O\n0.829547 0.829029 0.928948 O\n0.353000 0.649546 0.250822 O\n0.827312 0.164995 0.902942 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Nb",
"Ni",
"O"
],
"chemical_system": "Nb-Ni-O",
"density": 5.732655746183038,
"density_atomic": 0.09172163681556172,
"volume": 654.1531756640027,
"volume_molar": 6.56567083741605,
"formula_full": "Nb8 Ni16 O36",
"formula_reduced": "Nb2Ni4O9",
"formula_anonymous": "A2B4C9",
"energy": -476.00107919,
"energy_per_atom": -7.933351319833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.61307919,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.269000Z",
"spacegroup": 60
},
{
"id": "mp-776442",
"created_at": "2022-09-04T14:44:12.218341Z",
"structure_string": "Ba8 Y4 I28\n1.0\n17.867617 0.000000 0.000000\n0.000000 7.894796 0.000000\n0.000000 0.121586 12.127067\nBa Y I\n8 4 28\ndirect\n0.220879 0.730952 0.047825 Ba\n0.559675 0.729711 0.175750 Ba\n0.059675 0.270289 0.324250 Ba\n0.720879 0.269048 0.452175 Ba\n0.279121 0.730952 0.547825 Ba\n0.940325 0.729711 0.675750 Ba\n0.440325 0.270289 0.824250 Ba\n0.779121 0.269048 0.952175 Ba\n0.872392 0.783668 0.218986 Y\n0.372392 0.216332 0.281014 Y\n0.627608 0.783668 0.718986 Y\n0.127608 0.216332 0.781014 Y\n0.140160 0.296428 0.029098 I\n0.396651 0.998066 0.068316 I\n0.394788 0.489989 0.082596 I\n0.930208 0.132442 0.121038 I\n0.740679 0.507295 0.199479 I\n0.724963 0.999792 0.207342 I\n0.041279 0.701121 0.213684 I\n0.541279 0.298879 0.286316 I\n0.224963 0.000208 0.292658 I\n0.240679 0.492705 0.300521 I\n0.430208 0.867558 0.378962 I\n0.894788 0.510011 0.417404 I\n0.896651 0.001934 0.431684 I\n0.640160 0.703572 0.470902 I\n0.359840 0.296428 0.529098 I\n0.103349 0.998066 0.568316 I\n0.105212 0.489989 0.582596 I\n0.569792 0.132442 0.621038 I\n0.759321 0.507295 0.699479 I\n0.775037 0.999792 0.707342 I\n0.458721 0.701121 0.713684 I\n0.958721 0.298879 0.786316 I\n0.275037 0.000208 0.792658 I\n0.259321 0.492705 0.800521 I\n0.069792 0.867558 0.878962 I\n0.605212 0.510011 0.917404 I\n0.603349 0.001934 0.931684 I\n0.859840 0.703572 0.970902 I\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Y",
"I"
],
"chemical_system": "Ba-I-Y",
"density": 4.860851243880719,
"density_atomic": 0.023382808200229623,
"volume": 1710.6585170384794,
"volume_molar": 25.754565954746454,
"formula_full": "Ba8 Y4 I28",
"formula_reduced": "Ba2YI7",
"formula_anonymous": "AB2C7",
"energy": -158.68365802,
"energy_per_atom": -3.9670914505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.07165802,
"band_gap": 2.5656,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.701000Z",
"spacegroup": 14
},
{
"id": "mp-30980",
"created_at": "2022-09-04T14:44:17.118983Z",
"structure_string": "Na4 Y4 O8\n1.0\n6.660912 3.344939 0.000000\n-6.660912 3.344939 0.000000\n0.000000 3.240720 5.045128\nNa Y O\n4 4 8\ndirect\n0.180820 0.819180 0.250000 Na\n0.944066 0.055934 0.250000 Na\n0.819180 0.180820 0.750000 Na\n0.055934 0.944066 0.750000 Na\n0.567040 0.432960 0.750000 Y\n0.432960 0.567040 0.250000 Y\n0.306817 0.693183 0.750000 Y\n0.693183 0.306817 0.250000 Y\n0.769441 0.642350 0.293720 O\n0.357650 0.230559 0.206280 O\n0.230559 0.357650 0.706280 O\n0.642350 0.769441 0.793720 O\n0.540710 0.916769 0.292003 O\n0.916769 0.540710 0.792003 O\n0.459290 0.083231 0.707997 O\n0.083231 0.459290 0.207997 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Y",
"O"
],
"chemical_system": "Na-O-Y",
"density": 4.251370518287331,
"density_atomic": 0.07116982526770328,
"volume": 224.81437800102015,
"volume_molar": 8.461648932462444,
"formula_full": "Na4 Y4 O8",
"formula_reduced": "NaYO2",
"formula_anonymous": "ABC2",
"energy": -120.85149938,
"energy_per_atom": -7.55321871125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.35549938,
"band_gap": 4.1319,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.210000Z",
"spacegroup": 15
},
{
"id": "mp-734454",
"created_at": "2022-09-04T14:44:07.616880Z",
"structure_string": "Na8 Cr4 H32 O32\n1.0\n11.217043 0.000000 0.000000\n0.000000 6.239415 0.000000\n0.000000 3.164993 11.859804\nNa Cr H O\n8 4 32 32\ndirect\n0.073363 0.750372 0.996999 Na\n0.573363 0.249628 0.503001 Na\n0.926637 0.249628 0.003001 Na\n0.426637 0.750372 0.496999 Na\n0.179472 0.524105 0.612384 Na\n0.679472 0.475895 0.887616 Na\n0.820528 0.475895 0.387616 Na\n0.320528 0.524105 0.112384 Na\n0.899680 0.736589 0.739697 Cr\n0.399680 0.263411 0.760303 Cr\n0.100320 0.263411 0.260303 Cr\n0.600320 0.736589 0.239697 Cr\n0.971542 0.860315 0.384070 H\n0.471542 0.139685 0.115930 H\n0.028458 0.139685 0.615930 H\n0.528458 0.860315 0.884070 H\n0.935726 0.747657 0.510534 H\n0.435726 0.252343 0.989466 H\n0.064274 0.252343 0.489466 H\n0.564274 0.747657 0.010534 H\n0.191506 0.773317 0.375872 H\n0.691506 0.226683 0.124128 H\n0.808494 0.226683 0.624128 H\n0.308494 0.773317 0.875872 H\n0.242385 0.539022 0.375387 H\n0.742385 0.460978 0.124613 H\n0.757615 0.460978 0.624613 H\n0.257615 0.539022 0.875387 H\n0.290140 0.984490 0.093515 H\n0.790140 0.015510 0.406485 H\n0.709860 0.015510 0.906485 H\n0.209860 0.984490 0.593515 H\n0.180951 0.905470 0.173182 H\n0.680951 0.094530 0.326818 H\n0.819049 0.094530 0.826818 H\n0.319049 0.905470 0.673182 H\n0.870877 0.806435 0.152670 H\n0.370877 0.193565 0.347330 H\n0.129123 0.193565 0.847330 H\n0.629123 0.806435 0.652670 H\n0.991081 0.911819 0.181044 H\n0.491081 0.088181 0.318956 H\n0.008919 0.088181 0.818956 H\n0.508919 0.911819 0.681044 H\n0.929027 0.623419 0.874250 O\n0.429027 0.376581 0.625750 O\n0.070973 0.376581 0.125750 O\n0.570973 0.623419 0.374250 O\n0.762233 0.662532 0.710838 O\n0.262233 0.337468 0.789162 O\n0.237767 0.337468 0.289162 O\n0.737767 0.662532 0.210838 O\n0.994690 0.652658 0.656519 O\n0.494690 0.347342 0.843481 O\n0.005310 0.347342 0.343481 O\n0.505310 0.652658 0.156519 O\n0.909000 0.017438 0.714507 O\n0.409000 0.982562 0.785493 O\n0.091000 0.982562 0.285493 O\n0.591000 0.017438 0.214507 O\n0.903535 0.794279 0.432997 O\n0.403535 0.205721 0.067003 O\n0.096465 0.205721 0.567003 O\n0.596465 0.794279 0.932997 O\n0.241579 0.650861 0.419658 O\n0.741579 0.349139 0.080342 O\n0.758421 0.349139 0.580342 O\n0.258421 0.650861 0.919658 O\n0.228111 0.868301 0.112582 O\n0.728111 0.131699 0.387418 O\n0.771889 0.131699 0.887418 O\n0.271889 0.868301 0.612582 O\n0.943688 0.884214 0.118229 O\n0.443688 0.115786 0.381771 O\n0.056312 0.115786 0.881771 O\n0.556312 0.884214 0.618229 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Na",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-Na-O",
"density": 1.8727893908448692,
"density_atomic": 0.09156169486270636,
"volume": 830.0414285030373,
"volume_molar": 6.577139893522062,
"formula_full": "Na8 Cr4 H32 O32",
"formula_reduced": "Na2Cr(HO)8",
"formula_anonymous": "AB2C8D8",
"energy": -432.71481559,
"energy_per_atom": -5.693615994605263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.73481559,
"band_gap": 2.8506,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.580000Z",
"spacegroup": 14
},
{
"id": "mp-753066",
"created_at": "2022-09-04T14:44:12.309227Z",
"structure_string": "Ti8 Co4 O20\n1.0\n1.875638 4.908439 0.000002\n-5.627005 4.908468 0.000006\n-0.000006 0.000006 10.206910\nTi Co O\n8 4 20\ndirect\n0.200456 0.066823 0.567799 Ti\n0.700461 0.566825 0.567804 Ti\n0.200455 0.066823 0.932202 Ti\n0.700460 0.566825 0.932195 Ti\n0.799538 0.933176 0.067806 Ti\n0.299544 0.433177 0.067799 Ti\n0.799537 0.933175 0.432195 Ti\n0.299544 0.433176 0.432202 Ti\n0.785450 0.595144 0.250000 Co\n0.714552 0.904855 0.750000 Co\n0.285432 0.095160 0.250000 Co\n0.214566 0.404842 0.750000 Co\n0.321679 0.107239 0.749999 O\n0.821702 0.607240 0.750001 O\n0.678296 0.892758 0.249999 O\n0.178326 0.392762 0.250000 O\n0.069206 0.023071 0.111896 O\n0.569214 0.523059 0.111894 O\n0.069206 0.023073 0.388104 O\n0.569213 0.523060 0.388106 O\n0.930787 0.976941 0.888107 O\n0.430795 0.476930 0.888105 O\n0.930790 0.976941 0.611893 O\n0.430794 0.476929 0.611895 O\n0.470783 0.156918 0.060618 O\n0.970784 0.656923 0.060614 O\n0.470782 0.156918 0.439382 O\n0.970783 0.656922 0.439385 O\n0.529217 0.843077 0.560615 O\n0.029216 0.343083 0.560618 O\n0.529216 0.843077 0.939385 O\n0.029217 0.343083 0.939382 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ti",
"Co",
"O"
],
"chemical_system": "Co-O-Ti",
"density": 4.146706639734316,
"density_atomic": 0.0851328890069027,
"volume": 375.88293282758667,
"volume_molar": 7.073812283654225,
"formula_full": "Ti8 Co4 O20",
"formula_reduced": "Ti2CoO5",
"formula_anonymous": "AB2C5",
"energy": -285.48942559,
"energy_per_atom": -8.9215445496875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.19742559,
"band_gap": 1.7405,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.763000Z",
"spacegroup": 63
},
{
"id": "mp-18385",
"created_at": "2022-09-04T14:44:10.614152Z",
"structure_string": "Lu8 Si8 O28\n1.0\n6.582908 0.000000 0.000000\n0.000000 6.582908 0.000000\n0.000000 0.000000 12.009693\nLu Si O\n8 8 28\ndirect\n0.647470 0.124745 0.366423 Lu\n0.352530 0.875255 0.866423 Lu\n0.124745 0.647470 0.633577 Lu\n0.624745 0.852530 0.116423 Lu\n0.375255 0.147470 0.616423 Lu\n0.852530 0.624745 0.883577 Lu\n0.147470 0.375255 0.383577 Lu\n0.875255 0.352530 0.133577 Lu\n0.847620 0.098099 0.878478 Si\n0.152380 0.901901 0.378478 Si\n0.098099 0.847620 0.121522 Si\n0.598099 0.652380 0.628478 Si\n0.401901 0.347620 0.128478 Si\n0.652380 0.598099 0.371522 Si\n0.347620 0.401901 0.871522 Si\n0.901901 0.152380 0.621522 Si\n0.861056 0.307364 0.951908 O\n0.138944 0.692636 0.451908 O\n0.307364 0.861056 0.048092 O\n0.807364 0.638944 0.701908 O\n0.192636 0.361056 0.201908 O\n0.638944 0.807364 0.298092 O\n0.361056 0.192636 0.798092 O\n0.692636 0.138944 0.548092 O\n0.664228 0.944675 0.926542 O\n0.335772 0.055325 0.426542 O\n0.944675 0.664228 0.073458 O\n0.444675 0.835772 0.676542 O\n0.555325 0.164228 0.176542 O\n0.835772 0.444675 0.323458 O\n0.164228 0.555325 0.823458 O\n0.055325 0.335772 0.573458 O\n0.815497 0.184503 0.750000 O\n0.315497 0.315497 0.000000 O\n0.684503 0.684503 0.500000 O\n0.184503 0.815497 0.250000 O\n0.070461 0.970455 0.624609 O\n0.529545 0.570461 0.874609 O\n0.470455 0.429539 0.374609 O\n0.570461 0.529545 0.125391 O\n0.429539 0.470455 0.625391 O\n0.929539 0.029545 0.124609 O\n0.970455 0.070461 0.375391 O\n0.029545 0.929539 0.875391 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Lu",
"Si",
"O"
],
"chemical_system": "Lu-O-Si",
"density": 6.612350629933817,
"density_atomic": 0.08454446873632883,
"volume": 520.4361758688675,
"volume_molar": 7.123045244723717,
"formula_full": "Lu8 Si8 O28",
"formula_reduced": "Lu2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -381.11787794,
"energy_per_atom": -8.66176995318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.88187794,
"band_gap": 5.1197,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.406000Z",
"spacegroup": 92
},
{
"id": "mp-766458",
"created_at": "2022-09-04T14:44:16.495084Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n11.324906 0.000000 0.000000\n0.000000 5.275856 0.000000\n0.000000 0.142850 5.959250\nLi Fe Si O\n4 4 4 16\ndirect\n0.670592 0.055660 0.243859 Li\n0.170592 0.944340 0.756141 Li\n0.328992 0.568837 0.221059 Li\n0.828992 0.431163 0.778941 Li\n0.423423 0.079118 0.995404 Fe\n0.923423 0.920882 0.004596 Fe\n0.076973 0.568724 0.487930 Fe\n0.576973 0.431276 0.512070 Fe\n0.916979 0.070520 0.500477 Si\n0.416979 0.929480 0.499523 Si\n0.583385 0.573236 0.008399 Si\n0.083385 0.426764 0.991601 Si\n0.065008 0.117183 0.973972 O\n0.545135 0.077224 0.499113 O\n0.842340 0.009744 0.734571 O\n0.341287 0.001878 0.725416 O\n0.841287 0.998122 0.274584 O\n0.342340 0.990256 0.265429 O\n0.045135 0.922776 0.500887 O\n0.565008 0.882817 0.026028 O\n0.436990 0.619345 0.490994 O\n0.156096 0.539876 0.770797 O\n0.951684 0.564772 0.994230 O\n0.659162 0.502933 0.781705 O\n0.159162 0.497067 0.218295 O\n0.451684 0.435228 0.005770 O\n0.656096 0.460124 0.229203 O\n0.936990 0.380655 0.509006 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.889047743326988,
"density_atomic": 0.07863916381693672,
"volume": 356.0566852564824,
"volume_molar": 7.65794098983412,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -211.778557,
"energy_per_atom": -7.563519892857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.762557,
"band_gap": 2.4367,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.618000Z",
"spacegroup": 4
}
]
}