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=-decomposes_to&page=83",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=81",
"results": [
{
"id": "mp-760954",
"created_at": "2022-09-04T14:39:37.245851Z",
"structure_string": "Li10 Ti4 V6 O20\n1.0\n5.188510 0.100034 -0.143542\n2.339566 -1.876979 -7.236593\n-1.799026 10.133024 0.224098\nLi Ti V O\n10 4 6 20\ndirect\n0.499818 0.496609 0.497773 Li\n0.499819 0.496629 0.997771 Li\n0.218374 0.591088 0.246254 Li\n0.218373 0.591085 0.746253 Li\n0.779127 0.403159 0.249528 Li\n0.779128 0.403162 0.749528 Li\n0.397083 0.217490 0.259478 Li\n0.397073 0.217496 0.759479 Li\n0.600666 0.777064 0.236796 Li\n0.600686 0.777058 0.736796 Li\n0.105910 0.304116 0.007584 Ti\n0.105902 0.304099 0.507581 Ti\n0.892544 0.689428 0.488486 Ti\n0.892556 0.689450 0.988491 Ti\n0.998913 0.997023 0.747984 V\n0.695539 0.093459 0.995608 V\n0.302350 0.900330 0.500202 V\n0.998904 0.997026 0.247985 V\n0.695513 0.093429 0.495614 V\n0.302376 0.900359 0.000196 V\n0.041606 0.151491 0.122880 O\n0.041582 0.151471 0.622870 O\n0.956192 0.842335 0.373040 O\n0.956219 0.842356 0.873048 O\n0.137136 0.456653 0.388999 O\n0.137146 0.456684 0.889001 O\n0.861426 0.537063 0.107087 O\n0.861416 0.537033 0.607086 O\n0.329850 0.065338 0.375733 O\n0.329862 0.065377 0.875731 O\n0.668014 0.928454 0.120065 O\n0.668013 0.928412 0.620069 O\n0.220510 0.754221 0.121554 O\n0.220510 0.754191 0.621554 O\n0.777347 0.239876 0.374488 O\n0.777365 0.239900 0.874482 O\n0.426325 0.337949 0.115783 O\n0.426309 0.337927 0.615780 O\n0.571958 0.655884 0.380314 O\n0.571971 0.655904 0.880317 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.908744604507033,
"density_atomic": 0.10620919087152032,
"volume": 376.61524084471563,
"volume_molar": 5.670074981820448,
"formula_full": "Li10 Ti4 V6 O20",
"formula_reduced": "Li5Ti2V3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -312.26581022,
"energy_per_atom": -7.806645255499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.32581022,
"band_gap": 0.2984999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.916000Z",
"spacegroup": 2
},
{
"id": "mp-1042648",
"created_at": "2022-09-04T14:39:37.258300Z",
"structure_string": "Mg2 Mn8 O12\n1.0\n3.041295 -0.002628 0.000010\n-1.525074 5.131444 -0.000351\n0.000051 -0.001038 15.420757\nMg Mn O\n2 8 12\ndirect\n0.659726 0.319983 0.749998 Mg\n0.340275 0.680019 0.250002 Mg\n0.863773 0.727642 0.454697 Mn\n0.136211 0.272355 0.545301 Mn\n0.404285 0.808657 0.642010 Mn\n0.595732 0.191347 0.357987 Mn\n0.863776 0.727613 0.045351 Mn\n0.136219 0.272388 0.954650 Mn\n0.595713 0.191381 0.141947 Mn\n0.404293 0.808620 0.858057 Mn\n0.499970 0.999999 0.499999 O\n0.499986 0.000000 0.000001 O\n0.293379 0.586666 0.750047 O\n0.706619 0.413334 0.249954 O\n0.055068 0.110518 0.841217 O\n0.944935 0.889482 0.158784 O\n0.944926 0.889470 0.341221 O\n0.055076 0.110528 0.658777 O\n0.779751 0.559613 0.927989 O\n0.220259 0.440388 0.072012 O\n0.220277 0.440408 0.427976 O\n0.779741 0.559587 0.572023 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.69390351442817,
"density_atomic": 0.09143877401986207,
"volume": 240.598151449638,
"volume_molar": 6.585981521025083,
"formula_full": "Mg2 Mn8 O12",
"formula_reduced": "MgMn4O6",
"formula_anonymous": "AB4C6",
"energy": -182.65417951,
"energy_per_atom": -8.302462705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.06617951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.556000Z",
"spacegroup": 63
},
{
"id": "mp-1022731",
"created_at": "2022-09-04T14:39:37.311810Z",
"structure_string": "Ba1 Nb2 Fe2 O9\n1.0\n0.000000 2.811570 13.209783\n2.810972 0.000000 13.209783\n2.810972 2.811570 0.000000\nBa Nb Fe O\n1 2 2 9\ndirect\n0.722521 0.277479 0.722521 Ba\n0.298602 0.869326 0.130674 Nb\n0.130674 0.701398 0.298602 Nb\n0.461768 0.988663 0.011337 Fe\n0.011337 0.538232 0.461768 Fe\n0.227681 0.772319 0.227681 O\n0.387845 0.925458 0.074542 O\n0.074542 0.612155 0.387845 O\n0.986564 0.513436 0.986564 O\n0.486564 0.013436 0.486564 O\n0.155912 0.690954 0.806039 O\n0.309046 0.844088 0.652905 O\n0.806039 0.347095 0.155912 O\n0.652905 0.193961 0.309046 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Nb-O",
"density": 4.60325250671299,
"density_atomic": 0.06704971501607114,
"volume": 208.80029089824382,
"volume_molar": 8.981605303701222,
"formula_full": "Ba1 Nb2 Fe2 O9",
"formula_reduced": "BaNb2Fe2O9",
"formula_anonymous": "AB2C2D9",
"energy": -119.66494719,
"energy_per_atom": -8.547496227857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.96994719,
"band_gap": 1.0839,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0047364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.279000Z",
"spacegroup": 42
},
{
"id": "mp-531952",
"created_at": "2022-09-04T14:39:37.182325Z",
"structure_string": "K8 W24 Br56\n1.0\n14.134414 0.000000 0.000000\n0.000000 14.398117 0.000000\n0.000000 0.000000 14.419577\nK W Br\n8 24 56\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.250000 0.750000 0.250000 K\n0.750000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.750000 0.250000 0.750000 K\n0.250000 0.750000 0.750000 K\n0.622520 0.540030 0.029350 W\n0.877480 0.959970 0.029350 W\n0.530524 0.379532 0.040945 W\n0.969476 0.120468 0.040945 W\n0.040890 0.968327 0.120070 W\n0.459110 0.531673 0.120070 W\n0.459110 0.968327 0.379930 W\n0.040890 0.531673 0.379930 W\n0.530524 0.120468 0.459055 W\n0.969476 0.379532 0.459055 W\n0.877480 0.540030 0.470650 W\n0.622520 0.959970 0.470650 W\n0.377480 0.040030 0.529350 W\n0.122520 0.459970 0.529350 W\n0.030524 0.620468 0.540945 W\n0.469476 0.879532 0.540945 W\n0.959110 0.468327 0.620070 W\n0.540890 0.031673 0.620070 W\n0.540890 0.468327 0.879930 W\n0.959110 0.031673 0.879930 W\n0.469476 0.620468 0.959055 W\n0.030524 0.879532 0.959055 W\n0.122520 0.040030 0.970650 W\n0.377480 0.459970 0.970650 W\n0.193924 0.887661 0.049120 Br\n0.306076 0.612339 0.049120 Br\n0.793807 0.592819 0.071213 Br\n0.706193 0.907181 0.071213 Br\n0.576188 0.209668 0.096373 Br\n0.923812 0.290332 0.096373 Br\n0.551971 0.691152 0.108208 Br\n0.948029 0.808848 0.108208 Br\n0.367868 0.370630 0.131944 Br\n0.132132 0.129370 0.131944 Br\n0.888236 0.047832 0.191409 Br\n0.611764 0.452168 0.191409 Br\n0.096448 0.577075 0.210353 Br\n0.403552 0.922925 0.210353 Br\n0.403552 0.577075 0.289647 Br\n0.096448 0.922925 0.289647 Br\n0.611764 0.047832 0.308591 Br\n0.888236 0.452168 0.308591 Br\n0.367868 0.129370 0.368056 Br\n0.132132 0.370630 0.368056 Br\n0.948029 0.691152 0.391792 Br\n0.551971 0.808848 0.391792 Br\n0.923812 0.209668 0.403627 Br\n0.576188 0.290332 0.403627 Br\n0.706193 0.592819 0.428787 Br\n0.793807 0.907181 0.428787 Br\n0.193924 0.612339 0.450880 Br\n0.306076 0.887661 0.450880 Br\n0.693924 0.112339 0.549120 Br\n0.806076 0.387661 0.549120 Br\n0.206193 0.092819 0.571213 Br\n0.293807 0.407181 0.571213 Br\n0.423812 0.709668 0.596373 Br\n0.076188 0.790332 0.596373 Br\n0.448029 0.191152 0.608208 Br\n0.051971 0.308848 0.608208 Br\n0.867868 0.629370 0.631944 Br\n0.632132 0.870630 0.631944 Br\n0.388236 0.952168 0.691409 Br\n0.111764 0.547832 0.691409 Br\n0.903552 0.077075 0.710353 Br\n0.596448 0.422925 0.710353 Br\n0.596448 0.077075 0.789647 Br\n0.903552 0.422925 0.789647 Br\n0.388236 0.547832 0.808591 Br\n0.111764 0.952168 0.808591 Br\n0.867868 0.870630 0.868056 Br\n0.632132 0.629370 0.868056 Br\n0.051971 0.191152 0.891792 Br\n0.448029 0.308848 0.891792 Br\n0.076188 0.709668 0.903627 Br\n0.423812 0.790332 0.903627 Br\n0.293807 0.092819 0.928787 Br\n0.206193 0.407181 0.928787 Br\n0.693924 0.387661 0.950880 Br\n0.806076 0.112339 0.950880 Br\n",
"nsites": 88,
"nelements": 3,
"elements": [
"K",
"W",
"Br"
],
"chemical_system": "Br-K-W",
"density": 5.2057177595090245,
"density_atomic": 0.029987940851648295,
"volume": 2934.512924223107,
"volume_molar": 20.081874876944045,
"formula_full": "K8 W24 Br56",
"formula_reduced": "KW3Br7",
"formula_anonymous": "AB3C7",
"energy": -505.46319651,
"energy_per_atom": -5.743899960340909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.55919651,
"band_gap": 2.6737,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.984000Z",
"spacegroup": 48
},
{
"id": "mp-763784",
"created_at": "2022-09-04T14:39:37.183834Z",
"structure_string": "Li1 Mn2 F6\n1.0\n4.502069 2.807856 0.000000\n-4.502069 2.807856 0.000000\n0.000000 0.113894 4.511082\nLi Mn F\n1 2 6\ndirect\n0.004906 0.995094 0.000000 Li\n0.321198 0.678802 0.500000 Mn\n0.668369 0.331631 0.500000 Mn\n0.673081 0.032576 0.269520 F\n0.335772 0.007756 0.748335 F\n0.992244 0.664228 0.251665 F\n0.650622 0.623482 0.723577 F\n0.967424 0.326919 0.730480 F\n0.376518 0.349378 0.276423 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.3604801646355873,
"density_atomic": 0.07891232042139878,
"volume": 114.05063178904386,
"volume_molar": 7.631432871117252,
"formula_full": "Li1 Mn2 F6",
"formula_reduced": "LiMn2F6",
"formula_anonymous": "AB2C6",
"energy": -57.62006275,
"energy_per_atom": -6.402229194444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.51206275,
"band_gap": 0.7874,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0000405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.790000Z",
"spacegroup": 5
},
{
"id": "mp-1043656",
"created_at": "2022-09-04T14:39:37.184672Z",
"structure_string": "Ca1 Bi4 O8\n1.0\n5.952783 -3.566344 0.000000\n5.952783 3.566344 0.000000\n3.816167 0.000000 5.795800\nCa Bi O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.282791 0.751050 0.751050 O\n0.248950 0.248950 0.717209 O\n0.717209 0.248950 0.248950 O\n0.248950 0.717209 0.248950 O\n0.271075 0.271075 0.271075 O\n0.728925 0.728925 0.728925 O\n0.751050 0.282791 0.751050 O\n0.751050 0.751050 0.282791 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 6.7747596420006895,
"density_atomic": 0.05282708939469887,
"volume": 246.08586520582625,
"volume_molar": 11.3997209178144,
"formula_full": "Ca1 Bi4 O8",
"formula_reduced": "Ca(BiO2)4",
"formula_anonymous": "AB4C8",
"energy": -78.27660680999999,
"energy_per_atom": -6.021277446923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.78060681,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.685000Z",
"spacegroup": 166
},
{
"id": "mp-1204713",
"created_at": "2022-09-04T14:39:37.189354Z",
"structure_string": "Li8 Zn8 B24 H96\n1.0\n14.983120 0.000000 0.000000\n0.000000 8.840079 0.000000\n0.000000 3.851368 10.074789\nLi Zn B H\n8 8 24 96\ndirect\n0.628353 0.249472 0.084025 Li\n0.128353 0.250528 0.915975 Li\n0.371647 0.750528 0.915975 Li\n0.871647 0.749472 0.084025 Li\n0.595171 0.243947 0.774206 Li\n0.095171 0.256053 0.225794 Li\n0.404829 0.756053 0.225794 Li\n0.904829 0.743947 0.774206 Li\n0.613260 0.747401 0.770657 Zn\n0.113260 0.752599 0.229343 Zn\n0.386740 0.252599 0.229343 Zn\n0.886740 0.247401 0.770657 Zn\n0.767854 0.888752 0.409984 Zn\n0.267854 0.611248 0.590016 Zn\n0.232146 0.111248 0.590016 Zn\n0.732146 0.388752 0.409984 Zn\n0.895041 0.854302 0.516741 B\n0.395041 0.645698 0.483259 B\n0.104959 0.145698 0.483259 B\n0.604959 0.354302 0.516741 B\n0.762383 0.775442 0.244676 B\n0.262383 0.724558 0.755324 B\n0.237617 0.224558 0.755324 B\n0.737617 0.275442 0.244676 B\n0.558616 0.489165 0.846482 B\n0.058616 0.010835 0.153518 B\n0.441384 0.510835 0.153518 B\n0.941384 0.989165 0.846482 B\n0.499759 0.928398 0.843913 B\n0.999759 0.571602 0.156087 B\n0.500241 0.071602 0.156087 B\n0.000241 0.428398 0.843913 B\n0.631792 0.872870 0.531121 B\n0.131792 0.627130 0.468879 B\n0.368208 0.127130 0.468879 B\n0.868208 0.372870 0.531121 B\n0.758217 0.691177 0.871789 B\n0.258217 0.808823 0.128211 B\n0.241783 0.308823 0.128211 B\n0.741783 0.191177 0.871789 B\n0.960818 0.797078 0.487964 H\n0.460818 0.702922 0.512036 H\n0.039182 0.202922 0.512036 H\n0.539182 0.297078 0.487964 H\n0.902034 0.910730 0.604180 H\n0.402034 0.589270 0.395820 H\n0.097966 0.089270 0.395820 H\n0.597966 0.410730 0.604180 H\n0.876482 0.977021 0.416133 H\n0.376482 0.522979 0.583867 H\n0.123518 0.022979 0.583867 H\n0.623518 0.477021 0.416133 H\n0.836237 0.746443 0.548117 H\n0.336237 0.753557 0.451883 H\n0.163763 0.253557 0.451883 H\n0.663763 0.246443 0.548117 H\n0.753255 0.847058 0.125970 H\n0.253255 0.652942 0.874030 H\n0.246745 0.152942 0.874030 H\n0.746745 0.347058 0.125970 H\n0.838963 0.787184 0.279691 H\n0.338963 0.712816 0.720309 H\n0.161037 0.212816 0.720309 H\n0.661037 0.287184 0.279691 H\n0.701971 0.836926 0.293085 H\n0.201971 0.663074 0.706915 H\n0.298029 0.163074 0.706915 H\n0.798029 0.336926 0.293085 H\n0.757594 0.131612 0.276492 H\n0.257594 0.368388 0.723508 H\n0.242406 0.868388 0.723508 H\n0.742406 0.631612 0.276492 H\n0.512906 0.615626 0.815573 H\n0.012906 0.884374 0.184427 H\n0.487094 0.384374 0.184427 H\n0.987094 0.115626 0.815573 H\n0.629716 0.508473 0.786349 H\n0.129716 0.991527 0.213651 H\n0.370284 0.491527 0.213651 H\n0.870284 0.008473 0.786349 H\n0.570339 0.443451 0.965642 H\n0.070339 0.056549 0.034358 H\n0.429661 0.556549 0.034358 H\n0.929661 0.943451 0.965642 H\n0.509812 0.401801 0.811166 H\n0.009812 0.098199 0.188834 H\n0.490188 0.598199 0.188834 H\n0.990188 0.901801 0.811166 H\n0.457827 0.879105 0.768685 H\n0.957827 0.620895 0.231315 H\n0.542173 0.120895 0.231315 H\n0.042173 0.379105 0.768685 H\n0.504998 0.075829 0.791972 H\n0.004998 0.424171 0.208028 H\n0.495002 0.924171 0.208028 H\n0.995002 0.575829 0.791972 H\n0.465579 0.889693 0.953964 H\n0.965579 0.610307 0.046036 H\n0.534421 0.110307 0.046036 H\n0.034421 0.389693 0.953964 H\n0.577188 0.870013 0.867628 H\n0.077188 0.629987 0.132372 H\n0.422812 0.129987 0.132372 H\n0.922812 0.370013 0.867628 H\n0.579734 0.899860 0.442020 H\n0.079734 0.600140 0.557980 H\n0.420266 0.100140 0.557980 H\n0.920266 0.399860 0.442020 H\n0.696898 0.970231 0.503606 H\n0.196898 0.529769 0.496394 H\n0.303102 0.029769 0.496394 H\n0.803102 0.470231 0.503606 H\n0.596024 0.922511 0.613976 H\n0.096024 0.577489 0.386024 H\n0.403976 0.077489 0.386024 H\n0.903976 0.422511 0.613976 H\n0.656055 0.730736 0.574275 H\n0.156055 0.769264 0.425725 H\n0.343945 0.269264 0.425725 H\n0.843945 0.230736 0.574275 H\n0.703432 0.621792 0.955427 H\n0.203432 0.878208 0.044573 H\n0.296568 0.378208 0.044573 H\n0.796568 0.121792 0.955427 H\n0.728655 0.805600 0.773233 H\n0.228655 0.694400 0.226767 H\n0.271345 0.194400 0.226767 H\n0.771345 0.305600 0.773233 H\n0.808919 0.766846 0.916745 H\n0.308919 0.733154 0.083255 H\n0.191081 0.233154 0.083255 H\n0.691081 0.266846 0.916745 H\n0.796370 0.596595 0.830493 H\n0.296370 0.903405 0.169507 H\n0.203630 0.403405 0.169507 H\n0.703630 0.096595 0.830493 H\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Li",
"Zn",
"B",
"H"
],
"chemical_system": "B-H-Li-Zn",
"density": 1.1635325386879045,
"density_atomic": 0.10191651040474133,
"volume": 1334.4255946352835,
"volume_molar": 5.908896150470866,
"formula_full": "Li8 Zn8 B24 H96",
"formula_reduced": "LiZn(BH4)3",
"formula_anonymous": "ABC3D12",
"energy": -544.5925197699999,
"energy_per_atom": -4.004356763014705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -527.40851977,
"band_gap": 4.8749,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.087000Z",
"spacegroup": 14
},
{
"id": "mp-1068746",
"created_at": "2022-09-04T14:39:37.190687Z",
"structure_string": "Tl1 H1 Pd3\n1.0\n4.138714 0.000000 0.000000\n0.000000 4.138714 0.000000\n0.000000 0.000000 4.138714\nTl H Pd\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 H\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tl",
"H",
"Pd"
],
"chemical_system": "H-Pd-Tl",
"density": 12.289198317277602,
"density_atomic": 0.07052997922941744,
"volume": 70.89183996121955,
"volume_molar": 8.538412779637142,
"formula_full": "Tl1 H1 Pd3",
"formula_reduced": "TlHPd3",
"formula_anonymous": "ABC3",
"energy": -22.59880501,
"energy_per_atom": -4.519761002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.59880501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.896000Z",
"spacegroup": 221
},
{
"id": "mp-1223289",
"created_at": "2022-09-04T14:39:37.194181Z",
"structure_string": "La6 Cr1 Ge2 S14\n1.0\n5.173861 -8.961390 0.000000\n5.173861 8.961390 0.000000\n0.000000 0.000000 5.874303\nLa Cr Ge S\n6 1 2 14\ndirect\n0.103490 0.793254 0.752685 La\n0.689764 0.896510 0.752685 La\n0.206746 0.310236 0.752685 La\n0.561557 0.539307 0.251205 La\n0.977750 0.438443 0.251205 La\n0.460693 0.022250 0.251205 La\n0.333333 0.666667 0.521053 Cr\n0.000000 0.000000 0.167940 Ge\n0.666667 0.333333 0.662961 Ge\n0.181293 0.753233 0.290104 S\n0.571940 0.818707 0.290104 S\n0.246767 0.428060 0.290104 S\n0.487516 0.581903 0.754992 S\n0.094387 0.512484 0.754992 S\n0.418097 0.905613 0.754992 S\n0.000000 0.000000 0.542141 S\n0.666667 0.333333 0.037703 S\n0.226943 0.079680 0.018497 S\n0.852736 0.773057 0.018497 S\n0.920320 0.147264 0.018497 S\n0.439145 0.251894 0.514366 S\n0.812750 0.560855 0.514366 S\n0.748106 0.187250 0.514366 S\n",
"nsites": 23,
"nelements": 4,
"elements": [
"La",
"Cr",
"Ge",
"S"
],
"chemical_system": "Cr-Ge-La-S",
"density": 4.510477272205994,
"density_atomic": 0.04222322108857735,
"volume": 544.7239553739823,
"volume_molar": 14.262627541765566,
"formula_full": "La6 Cr1 Ge2 S14",
"formula_reduced": "La6Cr(GeS7)2",
"formula_anonymous": "AB2C6D14",
"energy": -150.22645693,
"energy_per_atom": -6.531585083913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.18445693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9847122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.596000Z",
"spacegroup": 143
},
{
"id": "mp-1067935",
"created_at": "2022-09-04T14:39:37.198046Z",
"structure_string": "Ho2 Sb1 O2\n1.0\n-1.916981 1.916981 6.660676\n1.916981 -1.916981 6.660676\n1.916981 1.916981 -6.660676\nHo Sb O\n2 1 2\ndirect\n0.666424 0.666424 0.000000 Ho\n0.333576 0.333576 0.000000 Ho\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ho",
"Sb",
"O"
],
"chemical_system": "Ho-O-Sb",
"density": 8.202361967412838,
"density_atomic": 0.051068851108736206,
"volume": 97.90703905505843,
"volume_molar": 11.792199411687585,
"formula_full": "Ho2 Sb1 O2",
"formula_reduced": "Ho2SbO2",
"formula_anonymous": "AB2C2",
"energy": -38.429872540000005,
"energy_per_atom": -7.685974508000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.86387254,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001175,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.123000Z",
"spacegroup": 139
},
{
"id": "mp-765605",
"created_at": "2022-09-04T14:39:37.221341Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n-1.116185 -0.436640 5.842892\n6.659882 0.068474 0.036101\n2.896704 9.106550 -0.015584\nLi Fe P O\n4 4 4 16\ndirect\n0.598477 0.191563 0.278568 Li\n0.401627 0.810651 0.721160 Li\n0.437039 0.330590 0.678567 Li\n0.558971 0.672701 0.320945 Li\n0.013820 0.933514 0.283837 Fe\n0.796665 0.355283 0.932125 Fe\n0.987074 0.064872 0.716793 Fe\n0.204366 0.646090 0.066517 Fe\n0.163348 0.285632 0.384866 P\n0.835291 0.714678 0.614802 P\n0.287356 0.182031 0.008880 P\n0.714340 0.817225 0.991540 P\n0.535695 0.258200 0.063150 O\n0.466500 0.740551 0.936925 O\n0.311373 0.126165 0.367344 O\n0.688733 0.875233 0.632257 O\n0.917740 0.212471 0.325440 O\n0.081570 0.785738 0.674464 O\n0.794488 0.046160 0.887171 O\n0.207833 0.953033 0.113585 O\n0.129323 0.337109 0.022059 O\n0.872580 0.662421 0.978203 O\n0.172273 0.277968 0.550406 O\n0.825547 0.721350 0.449542 O\n0.278923 0.179215 0.847528 O\n0.722135 0.818613 0.153131 O\n0.737456 0.480681 0.703492 O\n0.259456 0.520264 0.296706 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9643703681024562,
"density_atomic": 0.07921214440286253,
"volume": 353.4811512941209,
"volume_molar": 7.602547318214471,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -210.19563695,
"energy_per_atom": -7.506987033928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.17963695,
"band_gap": 3.3409000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.94e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.271000Z",
"spacegroup": 2
},
{
"id": "mp-757203",
"created_at": "2022-09-04T14:39:34.412323Z",
"structure_string": "Na2 P2 H8 S2 O16\n1.0\n6.845333 0.000000 0.000000\n0.000000 5.472811 0.000000\n0.000000 0.833503 8.781412\nNa P H S O\n2 2 8 2 16\ndirect\n0.860416 0.986967 0.445727 Na\n0.360416 0.013033 0.554273 Na\n0.119549 0.881534 0.878323 P\n0.619549 0.118466 0.121677 P\n0.503873 0.913023 0.931478 H\n0.419834 0.845965 0.249161 H\n0.914023 0.571779 0.861188 H\n0.389873 0.548309 0.778090 H\n0.889873 0.451691 0.221910 H\n0.414023 0.428221 0.138812 H\n0.919834 0.154035 0.750839 H\n0.003873 0.086977 0.068522 H\n0.136040 0.541378 0.361354 S\n0.636040 0.458622 0.638646 S\n0.628061 0.948179 0.989788 O\n0.512072 0.986101 0.265689 O\n0.327316 0.824449 0.831859 O\n0.634034 0.715359 0.577673 O\n0.003600 0.645029 0.935615 O\n0.139292 0.720288 0.474473 O\n0.934386 0.596786 0.277216 O\n0.294509 0.595372 0.247249 O\n0.794509 0.404628 0.752751 O\n0.434386 0.403214 0.722784 O\n0.639292 0.279712 0.525527 O\n0.503600 0.354971 0.064385 O\n0.134034 0.284641 0.422327 O\n0.827316 0.175551 0.168141 O\n0.012072 0.013899 0.734311 O\n0.128061 0.051821 0.010212 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Na",
"P",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-P-S",
"density": 2.2012873477854527,
"density_atomic": 0.0911909775007448,
"volume": 328.9799147043355,
"volume_molar": 6.603877845207674,
"formula_full": "Na2 P2 H8 S2 O16",
"formula_reduced": "NaPH4SO8",
"formula_anonymous": "ABCD4E8",
"energy": -184.78337359,
"energy_per_atom": -6.159445786333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.79137359,
"band_gap": 5.6859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.064000Z",
"spacegroup": 4
}
]
}