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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=11481",
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"results": [
{
"id": "mp-1042288",
"created_at": "2022-09-04T14:45:28.374595Z",
"structure_string": "Mg2 W4 O14\n1.0\n6.622954 0.000000 0.000000\n0.000000 6.376919 0.000000\n0.000000 2.453342 8.066330\nMg W O\n2 4 14\ndirect\n0.138245 0.109662 0.360545 Mg\n0.638245 0.890338 0.639455 Mg\n0.156355 0.894629 0.787432 W\n0.656355 0.105371 0.212568 W\n0.681156 0.348184 0.780508 W\n0.181156 0.651816 0.219492 W\n0.369059 0.591544 0.370169 O\n0.869059 0.408456 0.629831 O\n0.771471 0.035318 0.421315 O\n0.271471 0.964682 0.578685 O\n0.018972 0.412333 0.268234 O\n0.518972 0.587667 0.731766 O\n0.407893 0.202105 0.240513 O\n0.907893 0.797895 0.759487 O\n0.054742 0.899583 0.234838 O\n0.554742 0.100417 0.765162 O\n0.265464 0.702328 0.991334 O\n0.765464 0.297672 0.008666 O\n0.111585 0.135739 0.838548 O\n0.611585 0.864261 0.161452 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-W",
"density": 4.913087062186089,
"density_atomic": 0.05870720048232837,
"volume": 340.6737135425195,
"volume_molar": 10.257925280924853,
"formula_full": "Mg2 W4 O14",
"formula_reduced": "MgW2O7",
"formula_anonymous": "AB2C7",
"energy": -167.67302004,
"energy_per_atom": -8.383651002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.30302004,
"band_gap": 4.0943000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.049000Z",
"spacegroup": 4
},
{
"id": "mp-1444113",
"created_at": "2022-09-04T14:46:07.622181Z",
"structure_string": "Mg2 Co2 F8\n1.0\n-2.509513 2.514650 5.026766\n2.509513 -2.514650 5.026766\n2.509513 2.514650 -5.026766\nMg Co F\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.251363 0.251363 0.000000 Co\n0.748637 0.748637 0.000000 Co\n0.145545 0.136565 0.517209 F\n0.897083 0.876344 0.514883 F\n0.361461 0.382201 0.485117 F\n0.854455 0.371664 0.991020 F\n0.619356 0.628336 0.482791 F\n0.102917 0.617799 0.979260 F\n0.638539 0.123656 0.020740 F\n0.380644 0.863435 0.008980 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Co",
"F"
],
"chemical_system": "Co-F-Mg",
"density": 4.167669409383594,
"density_atomic": 0.09457265673194537,
"volume": 126.88656969860256,
"volume_molar": 6.367739860654462,
"formula_full": "Mg2 Co2 F8",
"formula_reduced": "MgCoF4",
"formula_anonymous": "ABC4",
"energy": -68.38638096,
"energy_per_atom": -5.69886508,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.41438096,
"band_gap": 4.0944,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0000017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.668000Z",
"spacegroup": 23
},
{
"id": "mp-1201453",
"created_at": "2022-09-04T14:47:59.605739Z",
"structure_string": "Mn2 Zn2 H44 C10 N20 Cl8 O12\n1.0\n7.820631 0.000000 0.000000\n-2.651868 12.245170 0.000000\n-3.086507 -5.430898 12.432448\nMn Zn H C N Cl O\n2 2 44 10 20 8 12\ndirect\n0.972573 0.773999 0.749275 Mn\n0.027427 0.226001 0.250725 Mn\n0.538215 0.277832 0.699424 Zn\n0.461785 0.722168 0.300576 Zn\n0.022252 0.785807 0.383920 H\n0.977748 0.214193 0.616080 H\n0.889572 0.862003 0.449984 H\n0.110428 0.137997 0.550016 H\n0.222238 0.719015 0.601360 H\n0.777762 0.280985 0.398640 H\n0.218833 0.706541 0.471549 H\n0.781167 0.293459 0.528451 H\n0.470922 0.909853 0.810801 H\n0.529078 0.090147 0.189199 H\n0.475494 0.000591 0.741380 H\n0.524506 0.999409 0.258620 H\n0.796377 0.910085 0.623801 H\n0.203623 0.089915 0.376199 H\n0.647629 0.997742 0.633801 H\n0.352371 0.002258 0.366199 H\n0.483025 0.556871 0.768891 H\n0.516975 0.443129 0.231109 H\n0.530040 0.692345 0.754745 H\n0.469960 0.307655 0.245255 H\n0.030841 0.545932 0.775407 H\n0.969159 0.454068 0.224593 H\n0.193733 0.469448 0.773057 H\n0.806267 0.530552 0.226943 H\n0.278079 0.114067 0.062502 H\n0.721921 0.885933 0.937498 H\n0.339227 0.219126 0.012968 H\n0.660773 0.780874 0.987032 H\n0.141022 0.022500 0.739825 H\n0.858978 0.977500 0.260175 H\n0.273827 0.168510 0.830699 H\n0.726173 0.831490 0.169301 H\n0.933634 0.620045 0.054455 H\n0.066366 0.379955 0.945545 H\n0.774424 0.540473 0.924976 H\n0.225576 0.459527 0.075024 H\n0.162521 0.792488 0.090113 H\n0.837479 0.207512 0.909887 H\n0.168631 0.847159 0.989142 H\n0.831369 0.152841 0.010858 H\n0.723243 0.539574 0.611597 H\n0.276757 0.460426 0.388403 H\n0.731143 0.618689 0.544932 H\n0.268857 0.381311 0.455068 H\n0.056422 0.800517 0.539486 C\n0.943578 0.199483 0.460514 C\n0.664288 0.910452 0.734796 C\n0.335712 0.089548 0.265204 C\n0.269785 0.630683 0.760783 C\n0.730215 0.369317 0.239217 C\n0.211931 0.047642 0.898588 C\n0.788069 0.952358 0.101412 C\n0.964608 0.691324 0.942581 C\n0.035392 0.308676 0.057419 C\n0.986528 0.819129 0.451446 N\n0.013472 0.180871 0.548554 N\n0.179068 0.739621 0.537397 N\n0.820932 0.260379 0.462603 N\n0.545689 0.958651 0.780139 N\n0.454311 0.041349 0.219861 N\n0.716205 0.949115 0.663499 N\n0.283795 0.050885 0.336501 N\n0.443712 0.628704 0.767081 N\n0.556288 0.371296 0.232919 N\n0.149987 0.536502 0.761485 N\n0.850013 0.463498 0.238515 N\n0.304028 0.131473 0.999905 N\n0.695972 0.868527 0.000095 N\n0.206113 0.082964 0.816945 N\n0.793887 0.917036 0.183055 N\n0.879101 0.614359 0.978558 N\n0.120899 0.385641 0.021442 N\n0.116835 0.781335 0.011873 N\n0.883165 0.218665 0.988127 N\n0.510436 0.371173 0.581716 Cl\n0.489564 0.628827 0.418284 Cl\n0.373109 0.080767 0.608181 Cl\n0.626891 0.919233 0.391819 Cl\n0.845603 0.292962 0.759816 Cl\n0.154397 0.707038 0.240184 Cl\n0.441104 0.367911 0.839736 Cl\n0.558896 0.632089 0.160264 Cl\n0.007915 0.841404 0.623515 O\n0.992085 0.158596 0.376485 O\n0.726944 0.836297 0.764395 O\n0.273056 0.163703 0.235605 O\n0.223145 0.720299 0.753698 O\n0.776855 0.279701 0.246302 O\n0.140393 0.939797 0.883506 O\n0.859607 0.060203 0.116494 O\n0.899505 0.677257 0.845025 O\n0.100495 0.322743 0.154975 O\n0.803488 0.608523 0.606821 O\n0.196512 0.391477 0.393179 O\n",
"nsites": 98,
"nelements": 7,
"elements": [
"Mn",
"Zn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O-Zn",
"density": 1.6191277305227554,
"density_atomic": 0.08231193482561111,
"volume": 1190.5928369637545,
"volume_molar": 7.316242502085164,
"formula_full": "Mn2 Zn2 H44 C10 N20 Cl8 O12",
"formula_reduced": "MnZnH22C5N10(Cl2O3)2",
"formula_anonymous": "ABC4D5E6F10G22",
"energy": -589.02075794,
"energy_per_atom": -6.010415897346938,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.30875794,
"band_gap": 4.0945,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9995307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.223000Z",
"spacegroup": 2
},
{
"id": "mp-605684",
"created_at": "2022-09-04T14:43:07.404981Z",
"structure_string": "Mg12 H52 C36 N4 O52\n1.0\n10.079335 0.000000 0.000000\n0.000000 11.565187 0.000000\n0.000000 11.189716 14.854977\nMg H C N O\n12 52 36 4 52\ndirect\n0.921234 0.380394 0.864339 Mg\n0.578766 0.380394 0.364339 Mg\n0.078766 0.619606 0.135661 Mg\n0.421234 0.619606 0.635661 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.611820 0.428610 0.809783 Mg\n0.888180 0.428610 0.309783 Mg\n0.388180 0.571390 0.190217 Mg\n0.111820 0.571390 0.690217 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.040541 0.799242 0.729534 H\n0.459459 0.799242 0.229534 H\n0.959459 0.200758 0.270466 H\n0.540541 0.200758 0.770466 H\n0.607277 0.480621 0.957703 H\n0.892723 0.480621 0.457703 H\n0.392723 0.519379 0.042297 H\n0.107277 0.519379 0.542297 H\n0.712347 0.007194 0.977516 H\n0.787653 0.007194 0.477516 H\n0.287653 0.992806 0.022484 H\n0.212347 0.992806 0.522484 H\n0.248397 0.471491 0.877341 H\n0.251603 0.471491 0.377341 H\n0.751603 0.528509 0.122659 H\n0.748397 0.528509 0.622659 H\n0.161440 0.235485 0.076714 H\n0.338560 0.235485 0.576714 H\n0.838560 0.764515 0.923286 H\n0.661440 0.764515 0.423286 H\n0.217816 0.257484 0.771631 H\n0.282184 0.257484 0.271631 H\n0.782184 0.742516 0.228369 H\n0.717816 0.742516 0.728369 H\n0.884221 0.024538 0.607188 H\n0.615779 0.024538 0.107188 H\n0.115779 0.975462 0.392812 H\n0.384221 0.975462 0.892812 H\n0.789183 0.964212 0.705580 H\n0.710817 0.964212 0.205580 H\n0.210817 0.035788 0.294420 H\n0.289183 0.035788 0.794420 H\n0.749809 0.131222 0.600747 H\n0.750191 0.131222 0.100747 H\n0.250191 0.868778 0.399253 H\n0.249809 0.868778 0.899253 H\n0.945983 0.248594 0.715313 H\n0.554017 0.248594 0.215313 H\n0.054017 0.751406 0.284687 H\n0.445983 0.751406 0.784687 H\n0.780733 0.244221 0.681337 H\n0.719267 0.244221 0.181337 H\n0.219267 0.755779 0.318663 H\n0.280733 0.755779 0.818663 H\n0.848713 0.087526 0.783604 H\n0.651287 0.087526 0.283604 H\n0.151287 0.912474 0.216396 H\n0.348713 0.912474 0.716396 H\n0.076642 0.112593 0.598616 H\n0.423358 0.112593 0.098616 H\n0.923358 0.887407 0.401384 H\n0.576642 0.887407 0.901384 H\n0.017237 0.689872 0.791308 C\n0.482763 0.689872 0.291308 C\n0.982763 0.310128 0.208692 C\n0.517237 0.310128 0.708692 C\n0.714188 0.470624 0.949214 C\n0.785812 0.470624 0.449214 C\n0.285812 0.529376 0.050786 C\n0.214188 0.529376 0.550786 C\n0.728915 0.125297 0.936054 C\n0.771085 0.125297 0.436054 C\n0.271085 0.874703 0.063946 C\n0.228915 0.874703 0.563946 C\n0.329496 0.486444 0.832383 C\n0.170504 0.486444 0.332383 C\n0.670504 0.513556 0.167617 C\n0.829496 0.513556 0.667617 C\n0.095470 0.227023 0.032500 C\n0.404530 0.227023 0.532500 C\n0.904530 0.772977 0.967500 C\n0.595470 0.772977 0.467500 C\n0.140216 0.236673 0.820133 C\n0.359784 0.236673 0.320133 C\n0.859784 0.763327 0.179867 C\n0.640216 0.763327 0.679867 C\n0.832102 0.059328 0.643014 C\n0.667898 0.059328 0.143014 C\n0.167898 0.940672 0.356986 C\n0.332102 0.940672 0.856986 C\n0.871636 0.180964 0.714067 C\n0.628364 0.180964 0.214067 C\n0.128364 0.819036 0.285933 C\n0.371636 0.819036 0.785933 C\n0.052952 0.153464 0.638113 C\n0.447048 0.153464 0.138113 C\n0.947048 0.846536 0.361887 C\n0.552952 0.846536 0.861887 C\n0.924098 0.133452 0.662954 N\n0.575902 0.133452 0.162954 N\n0.075902 0.866548 0.337046 N\n0.424098 0.866548 0.837046 N\n0.006934 0.589192 0.781369 O\n0.493066 0.589192 0.281369 O\n0.993066 0.410808 0.218631 O\n0.506934 0.410808 0.718631 O\n0.003836 0.673530 0.863717 O\n0.496164 0.673530 0.363717 O\n0.996164 0.326470 0.136283 O\n0.503836 0.326470 0.636283 O\n0.743575 0.450323 0.889853 O\n0.756425 0.450323 0.389853 O\n0.256425 0.549677 0.110147 O\n0.243575 0.549677 0.610147 O\n0.795705 0.478241 0.996933 O\n0.704295 0.478241 0.496933 O\n0.204295 0.521759 0.003067 O\n0.295705 0.521759 0.503067 O\n0.849324 0.165730 0.932516 O\n0.650676 0.165730 0.432516 O\n0.150676 0.834270 0.067484 O\n0.349324 0.834270 0.567484 O\n0.630719 0.207022 0.897143 O\n0.869281 0.207022 0.397143 O\n0.369281 0.792978 0.102857 O\n0.130719 0.792978 0.602857 O\n0.800158 0.445642 0.751295 O\n0.699842 0.445642 0.251295 O\n0.199842 0.554358 0.248705 O\n0.300158 0.554358 0.748705 O\n0.441658 0.436833 0.866859 O\n0.058342 0.436833 0.366859 O\n0.558342 0.563167 0.133141 O\n0.941658 0.563167 0.633141 O\n0.025272 0.340198 0.974981 O\n0.474728 0.340198 0.474981 O\n0.974728 0.659802 0.025019 O\n0.525272 0.659802 0.525019 O\n0.095163 0.110938 0.040931 O\n0.404837 0.110938 0.540931 O\n0.904837 0.889062 0.959069 O\n0.595163 0.889062 0.459069 O\n0.079291 0.349420 0.802334 O\n0.420709 0.349420 0.302334 O\n0.920709 0.650580 0.197666 O\n0.579291 0.650580 0.697666 O\n0.118300 0.108829 0.886126 O\n0.381700 0.108829 0.386126 O\n0.881700 0.891171 0.113874 O\n0.618300 0.891171 0.613874 O\n0.138453 0.210823 0.655379 O\n0.361547 0.210823 0.155379 O\n0.861547 0.789177 0.344621 O\n0.638453 0.789177 0.844621 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Mg",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O",
"density": 1.5961154015220074,
"density_atomic": 0.09008823440473399,
"volume": 1731.635668417567,
"volume_molar": 6.684713936055946,
"formula_full": "Mg12 H52 C36 N4 O52",
"formula_reduced": "Mg3H13C9NO13",
"formula_anonymous": "AB3C9D13E13",
"energy": -1015.81624213,
"energy_per_atom": -6.51164257775641,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -978.64824213,
"band_gap": 4.0947,
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"is_magnetic": false,
"total_magnetization": 5.73e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.865000Z",
"spacegroup": 14
},
{
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"structure_string": "Na4 Lu4 O8\n1.0\n6.502431 3.287231 0.000000\n-6.502431 3.287231 0.000000\n0.000000 3.145244 4.899953\nNa Lu O\n4 4 8\ndirect\n0.555827 0.444173 0.750000 Na\n0.680559 0.319441 0.250000 Na\n0.319441 0.680559 0.750000 Na\n0.444173 0.555827 0.250000 Na\n0.193118 0.806882 0.250000 Lu\n0.933247 0.066753 0.250000 Lu\n0.066753 0.933247 0.750000 Lu\n0.806882 0.193118 0.750000 Lu\n0.138098 0.265213 0.794533 O\n0.959334 0.583301 0.707718 O\n0.265213 0.138098 0.294533 O\n0.416699 0.040666 0.792282 O\n0.583301 0.959334 0.207718 O\n0.734787 0.861902 0.705467 O\n0.040666 0.416699 0.292282 O\n0.861902 0.734787 0.205467 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Lu",
"O"
],
"chemical_system": "Lu-Na-O",
"density": 7.291638590121851,
"density_atomic": 0.07638218828693641,
"volume": 209.47291978457847,
"volume_molar": 7.884221302193252,
"formula_full": "Na4 Lu4 O8",
"formula_reduced": "NaLuO2",
"formula_anonymous": "ABC2",
"energy": -114.77750243,
"energy_per_atom": -7.173593901875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.28150243,
"band_gap": 4.0962,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.712000Z",
"spacegroup": 15
},
{
"id": "mp-1032879",
"created_at": "2022-09-04T14:45:37.790545Z",
"structure_string": "Ca1 Mg6 Mn1 O8\n1.0\n8.736215 0.000000 0.000000\n0.000000 4.406671 0.000000\n0.000000 0.000000 4.406671\nCa Mg Mn O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254993 0.000000 0.500000 Mg\n0.745007 0.000000 0.500000 Mg\n0.254993 0.500000 0.000000 Mg\n0.745007 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mn\n0.257872 0.000000 0.000000 O\n0.742128 0.000000 0.000000 O\n0.250998 0.500000 0.500000 O\n0.749002 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": [
"Ca",
"Mg",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O",
"density": 3.6103059590319218,
"density_atomic": 0.09431383707413966,
"volume": 169.64636893547737,
"volume_molar": 6.385214457202101,
"formula_full": "Ca1 Mg6 Mn1 O8",
"formula_reduced": "CaMg6MnO8",
"formula_anonymous": "ABC6D8",
"energy": -106.19859978,
"energy_per_atom": -6.63741248625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.03459978,
"band_gap": 4.096400000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.493000Z",
"spacegroup": 123
}
]
}