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=67",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=65",
"results": [
{
"id": "mp-1033199",
"created_at": "2022-09-04T14:39:22.597037Z",
"structure_string": "Mg6 B1 Sb1 O8\n1.0\n8.946776 0.000000 0.000000\n0.000000 4.382997 0.000000\n0.000000 0.000000 4.382997\nMg B Sb O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.261772 0.000000 0.500000 Mg\n0.738228 0.000000 0.500000 Mg\n0.261772 0.500000 0.000000 Mg\n0.738228 0.500000 -0.000000 Mg\n-0.000000 0.000000 -0.000000 B\n-0.000000 0.500000 0.500000 Sb\n0.270021 0.000000 -0.000000 O\n0.729979 0.000000 0.000000 O\n0.264030 0.500000 0.500000 O\n0.735970 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"B",
"Sb",
"O"
],
"chemical_system": "B-Mg-O-Sb",
"density": 3.926357363397923,
"density_atomic": 0.09309172369078646,
"volume": 171.87349600642924,
"volume_molar": 6.469039911650092,
"formula_full": "Mg6 B1 Sb1 O8",
"formula_reduced": "Mg6BSbO8",
"formula_anonymous": "ABC6D8",
"energy": -95.24004397,
"energy_per_atom": -5.952502748125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.74404397,
"band_gap": 3.9873,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.822000Z",
"spacegroup": 123
},
{
"id": "mp-1244984",
"created_at": "2022-09-04T14:40:19.789550Z",
"structure_string": "Ga50 N50\n1.0\n13.016208 0.743258 0.676986\n0.782798 13.275872 1.261890\n0.665831 1.250629 13.224799\nGa N\n50 50\ndirect\n0.981076 0.450695 0.323795 Ga\n0.145196 0.680327 0.562638 Ga\n0.476736 0.547683 0.237890 Ga\n0.138566 0.463814 0.927620 Ga\n0.714161 0.198374 0.351622 Ga\n0.399323 0.609943 0.037523 Ga\n0.076523 0.085732 0.512490 Ga\n0.329105 0.578943 0.590048 Ga\n0.064897 0.277231 0.426825 Ga\n0.810202 0.542269 0.798544 Ga\n0.337924 0.459189 0.181311 Ga\n0.374602 0.913000 0.790846 Ga\n0.772225 0.573476 0.984168 Ga\n0.174799 0.873196 0.571643 Ga\n0.169020 0.205785 0.617589 Ga\n0.894068 0.973380 0.627248 Ga\n0.020479 0.569776 0.759553 Ga\n0.638641 0.957283 0.648336 Ga\n0.203400 0.006639 0.691492 Ga\n0.384436 0.784305 0.134847 Ga\n0.819759 0.589694 0.164586 Ga\n0.603781 0.610196 0.881579 Ga\n0.662223 0.822905 0.828728 Ga\n0.270377 0.653640 0.254189 Ga\n0.856025 0.812238 0.525546 Ga\n0.008451 0.394103 0.115567 Ga\n0.883454 0.630706 0.346708 Ga\n0.614895 0.027958 0.447261 Ga\n0.973824 0.217115 0.233325 Ga\n0.082413 0.938550 0.395659 Ga\n0.198506 0.340668 0.265248 Ga\n0.166668 0.404747 0.507831 Ga\n0.195999 0.463004 0.689746 Ga\n0.904346 0.724094 0.844736 Ga\n0.993220 0.770102 0.663221 Ga\n0.103880 0.733095 0.369468 Ga\n0.989233 0.745392 0.140679 Ga\n0.872397 0.850997 0.318931 Ga\n0.613981 0.631421 0.108207 Ga\n0.574224 0.685094 0.305509 Ga\n0.832859 0.022111 0.420803 Ga\n0.981794 0.011872 0.230087 Ga\n0.589862 0.836933 0.082947 Ga\n0.484951 0.789512 0.942278 Ga\n0.147897 0.574746 0.130694 Ga\n0.026178 0.938818 0.753030 Ga\n0.160649 0.137284 0.300841 Ga\n0.395299 0.631849 0.402043 Ga\n0.741111 0.772628 0.221647 Ga\n0.976940 0.593969 0.998237 Ga\n0.491967 0.255641 0.670835 N\n0.965947 0.007426 0.484189 N\n0.635056 0.127426 0.183515 N\n0.176271 0.929275 0.115239 N\n0.846436 0.282219 0.554688 N\n0.357130 0.123682 0.495024 N\n0.587993 0.356882 0.124367 N\n0.419523 0.337854 0.454328 N\n0.070294 0.171193 0.951371 N\n0.963976 0.459283 0.575204 N\n0.373620 0.114471 0.412837 N\n0.424046 0.229635 0.723032 N\n0.651372 0.413127 0.479517 N\n0.642129 0.041804 0.197816 N\n0.802407 0.218253 0.545539 N\n0.417481 0.637543 0.684950 N\n0.267508 0.922851 0.104216 N\n0.707133 0.199968 0.776799 N\n0.210351 0.699591 0.869021 N\n0.824651 0.270621 0.993617 N\n0.474863 0.337156 0.384251 N\n0.603718 0.371264 0.039029 N\n0.433927 0.812537 0.683227 N\n0.681022 0.478589 0.423418 N\n0.090839 0.450235 0.209634 N\n0.824493 0.274022 0.264801 N\n0.830227 0.944055 0.917627 N\n0.794596 0.372349 0.245055 N\n0.863671 0.436315 0.211840 N\n0.671454 0.691380 0.567315 N\n0.658404 0.610501 0.601885 N\n0.548266 0.109275 0.950325 N\n0.028805 0.103653 0.948948 N\n0.298447 0.141991 0.964384 N\n0.996564 0.249929 0.736981 N\n0.823624 0.959513 0.997781 N\n0.923383 0.291972 0.765454 N\n0.434391 0.946302 0.270303 N\n0.083863 0.935124 0.123737 N\n0.290107 0.201414 0.013941 N\n0.208480 0.779457 0.883851 N\n0.897093 0.520517 0.566912 N\n0.787894 0.198842 0.997507 N\n0.759022 0.703507 0.864301 N\n0.527428 0.183886 0.976726 N\n0.772802 0.943232 0.563013 N\n0.709606 0.122471 0.756569 N\n0.456289 0.912922 0.349609 N\n0.984275 0.733662 0.294779 N\n0.423872 0.725600 0.683730 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 3.086499328307249,
"density_atomic": 0.0443984235394014,
"volume": 2252.332223265877,
"volume_molar": 13.56386168679086,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -559.74385407,
"energy_per_atom": -5.5974385407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -541.69385407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.489000Z",
"spacegroup": 1
},
{
"id": "mp-1233443",
"created_at": "2022-09-04T14:39:06.034097Z",
"structure_string": "Ba10 Mg1 As6 Cl2 O24\n1.0\n11.008296 0.321424 -0.173603\n-5.228287 9.541956 0.152953\n-0.122527 0.056763 7.794533\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.662622 0.308288 0.521032 Ba\n0.331620 0.660332 0.501856 Ba\n0.035910 0.290441 0.243738 Ba\n0.320508 0.653975 0.001516 Ba\n0.761343 0.765202 0.239052 Ba\n0.263278 0.015168 0.236415 Ba\n0.782806 0.011729 0.735595 Ba\n0.991073 0.739516 0.739257 Ba\n0.686827 0.390617 0.005940 Ba\n0.267057 0.275538 0.751853 Ba\n0.575310 0.079427 0.920901 Mg\n0.969146 0.592086 0.250742 As\n0.617205 0.642710 0.732187 As\n0.337173 0.949197 0.752812 As\n0.418649 0.382081 0.258304 As\n0.041729 0.428212 0.736832 As\n0.615158 0.007591 0.250488 As\n0.024096 0.026095 0.995756 Cl\n0.012957 0.018969 0.481954 Cl\n0.691389 0.748206 0.904985 O\n0.326150 0.474222 0.259671 O\n0.381420 0.266967 0.430317 O\n0.442131 0.552530 0.756416 O\n0.121184 0.381310 0.568136 O\n0.687442 0.529180 0.719305 O\n0.720869 0.220324 0.800379 O\n0.148409 0.613673 0.738627 O\n0.592340 0.489026 0.262415 O\n0.715230 0.017831 0.079856 O\n0.117809 0.384218 0.922695 O\n0.873437 0.413023 0.267867 O\n0.465519 0.897277 0.794328 O\n0.908973 0.638610 0.064087 O\n0.928229 0.669196 0.412449 O\n0.427119 0.125645 0.779450 O\n0.378684 0.282338 0.076555 O\n0.708845 0.083301 0.430286 O\n0.139421 0.634337 0.245349 O\n0.227116 0.881569 0.921089 O\n0.491451 0.840425 0.268969 O\n0.260670 0.898063 0.555968 O\n0.651694 0.751071 0.555414 O\n0.536253 0.107985 0.170824 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"As",
"Cl",
"O"
],
"chemical_system": "As-Ba-Cl-Mg-O",
"density": 4.5966892145013905,
"density_atomic": 0.051708256861523125,
"volume": 831.5886593345391,
"volume_molar": 11.646381304493682,
"formula_full": "Ba10 Mg1 As6 Cl2 O24",
"formula_reduced": "Ba10MgAs6(ClO12)2",
"formula_anonymous": "AB2C6D10E24",
"energy": -285.92167464,
"energy_per_atom": -6.649341270697675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.20567464,
"band_gap": 2.393,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.608000Z",
"spacegroup": 1
},
{
"id": "mp-1189356",
"created_at": "2022-09-04T14:40:34.652206Z",
"structure_string": "Lu4 Ag4 Se8\n1.0\n4.190898 0.000000 0.000000\n0.000000 6.815293 0.000000\n0.000000 0.000000 13.677937\nLu Ag Se\n4 4 8\ndirect\n0.272257 0.710348 0.628839 Lu\n0.772257 0.789652 0.371161 Lu\n0.727743 0.210348 0.871161 Lu\n0.227743 0.289652 0.128839 Lu\n0.499207 0.705813 0.877607 Ag\n0.999207 0.794187 0.122393 Ag\n0.500793 0.205813 0.622393 Ag\n0.000793 0.294187 0.377607 Ag\n0.772192 0.912897 0.726865 Se\n0.272192 0.587103 0.273135 Se\n0.227808 0.412897 0.773135 Se\n0.727808 0.087103 0.226865 Se\n0.769662 0.517653 0.528021 Se\n0.269662 0.982347 0.471979 Se\n0.230338 0.017653 0.971979 Se\n0.730338 0.482347 0.028021 Se\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Lu",
"Ag",
"Se"
],
"chemical_system": "Ag-Lu-Se",
"density": 7.493665651154536,
"density_atomic": 0.040955078352087435,
"volume": 390.6719421325316,
"volume_molar": 14.70425891565425,
"formula_full": "Lu4 Ag4 Se8",
"formula_reduced": "LuAgSe2",
"formula_anonymous": "ABC2",
"energy": -80.00922706,
"energy_per_atom": -5.00057669125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.23322706,
"band_gap": 1.3047,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.724000Z",
"spacegroup": 19
},
{
"id": "mp-555154",
"created_at": "2022-09-04T14:41:06.675830Z",
"structure_string": "K3 V1 C1 O8\n1.0\n4.701043 4.592019 0.000000\n-4.701043 4.592019 0.000000\n0.000000 3.145431 4.767678\nK V C O\n3 1 1 8\ndirect\n0.405669 0.405669 0.091700 K\n0.081839 0.648224 0.637614 K\n0.648224 0.081839 0.637614 K\n0.998366 0.998366 0.002128 V\n0.661672 0.661672 0.350844 C\n0.753688 0.753688 0.071307 O\n0.105811 0.105811 0.652997 O\n0.249674 0.970009 0.091291 O\n0.767818 0.182005 0.065566 O\n0.182005 0.767818 0.065566 O\n0.496236 0.496236 0.494733 O\n0.755398 0.755398 0.457828 O\n0.970009 0.249674 0.091291 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"K",
"V",
"C",
"O"
],
"chemical_system": "C-K-O-V",
"density": 2.4866033940232475,
"density_atomic": 0.06315511646441668,
"volume": 205.8423881986593,
"volume_molar": 9.535475662360685,
"formula_full": "K3 V1 C1 O8",
"formula_reduced": "K3VCO8",
"formula_anonymous": "ABC3D8",
"energy": -82.6367473,
"energy_per_atom": -6.356672869230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.6487473,
"band_gap": 2.4179,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.244000Z",
"spacegroup": 8
},
{
"id": "mp-1020661",
"created_at": "2022-09-04T14:40:31.482988Z",
"structure_string": "Na8 Al8 Si16 O48\n1.0\n6.822786 9.815376 0.000000\n-6.822786 9.815376 0.000000\n0.000000 9.753580 9.872437\nNa Al Si O\n8 8 16 48\ndirect\n0.720163 0.750713 0.613104 Na\n0.249287 0.279837 0.886896 Na\n0.279837 0.249287 0.386896 Na\n0.750713 0.720163 0.113104 Na\n0.139192 0.646850 0.602880 Na\n0.353150 0.860808 0.897120 Na\n0.860808 0.353150 0.397120 Na\n0.646850 0.139192 0.102880 Na\n0.282750 0.462581 0.467097 Al\n0.537419 0.717250 0.032903 Al\n0.717250 0.537419 0.532903 Al\n0.462581 0.282750 0.967097 Al\n0.963768 0.784585 0.784371 Al\n0.215415 0.036232 0.715629 Al\n0.036232 0.215415 0.215629 Al\n0.784585 0.963768 0.284371 Al\n0.748088 0.432423 0.791062 Si\n0.567577 0.251912 0.708938 Si\n0.251912 0.567577 0.208938 Si\n0.432423 0.748088 0.291062 Si\n0.932589 0.251542 0.028871 Si\n0.748458 0.067411 0.471129 Si\n0.067411 0.748458 0.971129 Si\n0.251542 0.932589 0.528871 Si\n0.957064 0.700662 0.252760 Si\n0.299338 0.042936 0.247240 Si\n0.042936 0.299338 0.747240 Si\n0.700662 0.957064 0.752760 Si\n0.200858 0.455327 0.088527 Si\n0.544673 0.799142 0.411473 Si\n0.799142 0.544673 0.911473 Si\n0.455327 0.200858 0.588527 Si\n0.131649 0.437756 0.621984 O\n0.562244 0.868351 0.878016 O\n0.868351 0.562244 0.378016 O\n0.437756 0.131649 0.121984 O\n0.939141 0.631974 0.805831 O\n0.368026 0.060859 0.694169 O\n0.060859 0.368026 0.194169 O\n0.631974 0.939141 0.305831 O\n0.663445 0.383990 0.583833 O\n0.616010 0.336555 0.916167 O\n0.336555 0.616010 0.416167 O\n0.383990 0.663445 0.083833 O\n0.881557 0.161745 0.369825 O\n0.838255 0.118443 0.130175 O\n0.118443 0.838255 0.630175 O\n0.161745 0.881557 0.869825 O\n0.747984 0.524442 0.648376 O\n0.475558 0.252016 0.851624 O\n0.252016 0.475558 0.351624 O\n0.524442 0.747984 0.148376 O\n0.025171 0.253709 0.078591 O\n0.746291 0.974829 0.421409 O\n0.974829 0.746291 0.921409 O\n0.253709 0.025171 0.578591 O\n0.100513 0.173886 0.716850 O\n0.826114 0.899487 0.783150 O\n0.899487 0.826114 0.283150 O\n0.173886 0.100513 0.216850 O\n0.679417 0.605759 0.009192 O\n0.394241 0.320583 0.490808 O\n0.320583 0.394241 0.990808 O\n0.605759 0.679417 0.509192 O\n0.118337 0.670767 0.214781 O\n0.329233 0.881663 0.285219 O\n0.881663 0.329233 0.785219 O\n0.670767 0.118337 0.714781 O\n0.172813 0.616171 0.993594 O\n0.383829 0.827187 0.506406 O\n0.827187 0.383829 0.006406 O\n0.616171 0.172813 0.493594 O\n0.249663 0.450217 0.181749 O\n0.549783 0.750337 0.318251 O\n0.750337 0.549783 0.818251 O\n0.450217 0.249663 0.681749 O\n0.950193 0.740499 0.119710 O\n0.259501 0.049807 0.380290 O\n0.049807 0.259501 0.880290 O\n0.740499 0.950193 0.619710 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.0307923209069125,
"density_atomic": 0.060501609727885666,
"volume": 1322.2788676170937,
"volume_molar": 9.953686830954432,
"formula_full": "Na8 Al8 Si16 O48",
"formula_reduced": "NaAl(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -619.11788075,
"energy_per_atom": -7.7389735093750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -586.14188075,
"band_gap": 4.5444,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.763000Z",
"spacegroup": 15
},
{
"id": "mp-1519047",
"created_at": "2022-09-04T14:39:36.144788Z",
"structure_string": "Sr1 Ca1 Tb1 Sb1 O6\n1.0\n0.000000 -4.189120 -4.189120\n4.189120 -0.000000 -4.189120\n4.189120 -4.189120 0.000000\nSr Ca Tb Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Sb\n0.763045 0.236955 0.236955 O\n0.236955 0.763045 0.763045 O\n0.763045 0.236955 0.763045 O\n0.236955 0.763045 0.236955 O\n0.763045 0.763045 0.236955 O\n0.236955 0.236955 0.763045 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Tb",
"Sb",
"O"
],
"chemical_system": "Ca-O-Sb-Sr-Tb",
"density": 5.696503129652135,
"density_atomic": 0.06801451425914862,
"volume": 147.02744125905306,
"volume_molar": 8.854199468446492,
"formula_full": "Sr1 Ca1 Tb1 Sb1 O6",
"formula_reduced": "SrCaTbSbO6",
"formula_anonymous": "ABCDE6",
"energy": -71.9792864,
"energy_per_atom": -7.197928640000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.8572864,
"band_gap": 3.3076000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.946000Z",
"spacegroup": 216
},
{
"id": "mp-1033179",
"created_at": "2022-09-04T14:40:11.863598Z",
"structure_string": "Mg6 Bi1 B1 O8\n1.0\n8.943887 0.000000 0.000000\n-0.000000 4.458721 0.000000\n0.000000 0.000000 4.458721\nMg Bi B O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.224296 0.000000 0.500000 Mg\n0.775704 -0.000000 0.500000 Mg\n0.224296 0.500000 0.000000 Mg\n0.775704 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Bi\n0.000000 0.000000 -0.000000 B\n0.232553 0.000000 0.000000 O\n0.767447 0.000000 -0.000000 O\n0.251146 0.500000 0.500000 O\n0.748854 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Mg-O",
"density": 4.609904779961304,
"density_atomic": 0.08998561388646194,
"volume": 177.80619933523786,
"volume_molar": 6.69233725248388,
"formula_full": "Mg6 Bi1 B1 O8",
"formula_reduced": "Mg6BiBO8",
"formula_anonymous": "ABC6D8",
"energy": -94.09925749,
"energy_per_atom": -5.881203593125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.60325749,
"band_gap": 0.6990999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.572000Z",
"spacegroup": 123
},
{
"id": "mp-752561",
"created_at": "2022-09-04T14:40:25.088958Z",
"structure_string": "Sb2 O4 F2\n1.0\n2.618205 4.382654 0.000000\n-2.618205 4.382654 0.000000\n0.000000 3.174650 4.561917\nSb O F\n2 4 2\ndirect\n0.311674 0.748384 0.149398 Sb\n0.748384 0.311674 0.649398 Sb\n0.904157 0.675559 0.410859 O\n0.538053 0.383255 0.401846 O\n0.675559 0.904157 0.910859 O\n0.383255 0.538053 0.901846 O\n0.155216 0.041272 0.401545 F\n0.041272 0.155216 0.901545 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sb",
"O",
"F"
],
"chemical_system": "F-O-Sb",
"density": 5.480208086605879,
"density_atomic": 0.0764137966851176,
"volume": 104.6931358870444,
"volume_molar": 7.880960011469861,
"formula_full": "Sb2 O4 F2",
"formula_reduced": "SbO2F",
"formula_anonymous": "ABC2",
"energy": -47.77314199,
"energy_per_atom": -5.97164274875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.10114199,
"band_gap": 1.3329,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.601000Z",
"spacegroup": 9
},
{
"id": "mp-1215685",
"created_at": "2022-09-04T14:39:30.229379Z",
"structure_string": "Zn4 Ni4 O8\n1.0\n0.000000 2.137505 -2.137505\n8.548599 0.001421 0.001422\n-0.001421 -4.273589 -4.273587\nZn Ni O\n4 4 8\ndirect\n0.500000 0.750000 0.750000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.250000 0.250000 Zn\n0.500000 0.750000 0.250000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.250000 0.750000 Ni\n0.000000 0.748226 0.496451 O\n0.500000 0.498226 0.746451 O\n0.500000 0.998226 0.246451 O\n0.000000 0.248226 0.996451 O\n0.000000 0.751774 0.003549 O\n0.500000 0.501774 0.253549 O\n0.500000 0.001774 0.753549 O\n0.000000 0.251774 0.503549 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"O"
],
"chemical_system": "Ni-O-Zn",
"density": 6.638815858206922,
"density_atomic": 0.10244606342977115,
"volume": 156.17974438781948,
"volume_molar": 5.8783525285266816,
"formula_full": "Zn4 Ni4 O8",
"formula_reduced": "ZnNiO2",
"formula_anonymous": "ABC2",
"energy": -90.48209992,
"energy_per_atom": -5.655131245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.82209992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.516000Z",
"spacegroup": 166
},
{
"id": "mp-1234671",
"created_at": "2022-09-04T14:40:09.500345Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.602405 0.469380 -1.273261\n-0.920658 7.800906 -2.632085\n-0.329367 -0.292128 9.612946\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.045244 0.778757 0.012207 Sr\n0.857506 0.315884 0.981520 Sr\n0.462939 0.122211 0.078483 Mg\n0.046523 0.308395 0.618494 Zn\n0.079707 0.682107 0.443551 Zn\n0.684980 0.767943 0.520455 Sn\n0.474312 0.102903 0.483014 Sn\n0.368393 0.461770 0.198852 P\n0.577634 0.527801 0.733789 P\n0.780061 0.990349 0.261453 P\n0.247952 0.035471 0.778824 P\n0.680860 0.566851 0.906538 O\n0.621617 0.414474 0.182018 O\n0.661368 0.687011 0.703056 O\n0.061305 0.172750 0.755907 O\n0.299620 0.492682 0.678184 O\n0.249347 0.899064 0.624281 O\n0.829104 0.141269 0.420302 O\n0.185410 0.965240 0.897237 O\n0.235794 0.290587 0.176608 O\n0.812327 0.047624 0.129429 O\n0.216577 0.540110 0.084373 O\n0.375811 0.594379 0.368352 O\n0.701195 0.364559 0.646735 O\n0.495664 0.959233 0.222429 O\n0.931690 0.836780 0.269034 O\n0.499201 0.128237 0.865501 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.775873131188647,
"density_atomic": 0.06478517541464111,
"volume": 416.762011172978,
"volume_molar": 9.295553684090246,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.82922353,
"energy_per_atom": -6.882563834444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.83722353,
"band_gap": 1.7645000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.421000Z",
"spacegroup": 1
},
{
"id": "mp-1030535",
"created_at": "2022-09-04T14:42:51.096462Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n1.645630 -2.850315 0.000000\n1.645630 2.850315 0.000000\n0.000000 0.000000 36.941627\nMo W Se S\n2 2 6 2\ndirect\n0.000000 0.000000 0.093416 Mo\n0.000000 0.000000 0.470928 Mo\n0.333333 0.666667 0.281418 W\n0.333333 0.666667 0.657156 W\n0.000000 0.000000 0.327295 Se\n0.000000 0.000000 0.703024 Se\n0.333333 0.666667 0.047764 Se\n0.333333 0.666667 0.139063 Se\n0.000000 0.000000 0.235542 Se\n0.000000 0.000000 0.611283 Se\n0.333333 0.666667 0.429410 S\n0.333333 0.666667 0.512449 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.258510814355946,
"density_atomic": 0.034626626076425186,
"volume": 346.5541220653302,
"volume_molar": 17.391647533630337,
"formula_full": "Mo2 W2 Se6 S2",
"formula_reduced": "MoWSe3S",
"formula_anonymous": "ABCD3",
"energy": -88.52502,
"energy_per_atom": -7.377085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.68702,
"band_gap": 0.3088999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.294000Z",
"spacegroup": 156
}
]
}