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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12171",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12169",
"results": [
{
"id": "mp-862288",
"created_at": "2022-09-04T14:41:11.585926Z",
"structure_string": "Al1 Fe2 W1\n1.0\n0.000000 2.934587 2.934587\n2.934587 0.000000 2.934587\n2.934587 2.934587 0.000000\nAl Fe W\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n0.000000 0.000000 0.000000 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"Fe",
"W"
],
"chemical_system": "Al-Fe-W",
"density": 10.595547212608555,
"density_atomic": 0.07913872110447959,
"volume": 50.544157704029196,
"volume_molar": 7.609600807232555,
"formula_full": "Al1 Fe2 W1",
"formula_reduced": "AlFe2W",
"formula_anonymous": "ABC2",
"energy": -34.47696017,
"energy_per_atom": -8.6192400425,
"energy_above_hull": null,
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"energy_uncorrected": -34.47696017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8950859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.450000Z",
"spacegroup": 225
},
{
"id": "mp-1009731",
"created_at": "2022-09-04T14:41:11.587837Z",
"structure_string": "Re1 C1\n1.0\n2.700655 0.000000 0.000000\n0.000000 2.700655 0.000000\n0.000000 0.000000 2.700655\nRe C\n1 1\ndirect\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Re",
"C"
],
"chemical_system": "C-Re",
"density": 16.710298427499566,
"density_atomic": 0.10153661283203796,
"volume": 19.69732832538351,
"volume_molar": 5.931004188569729,
"formula_full": "Re1 C1",
"formula_reduced": "ReC",
"formula_anonymous": "AB",
"energy": -19.48687855,
"energy_per_atom": -9.743439275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -19.48687855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.607000Z",
"spacegroup": 221
},
{
"id": "mp-758489",
"created_at": "2022-09-04T14:40:59.481830Z",
"structure_string": "Li12 Mn12 Si12 O48\n1.0\n5.556312 0.000000 0.000000\n0.000000 8.155258 0.000000\n0.000000 0.000000 19.072086\nLi Mn Si O\n12 12 12 48\ndirect\n0.036685 0.562593 0.083187 Li\n0.483011 0.073411 0.083945 Li\n0.998025 0.930150 0.250229 Li\n0.498025 0.430150 0.249771 Li\n0.983011 0.573411 0.416055 Li\n0.536685 0.062593 0.416813 Li\n0.036685 0.937407 0.583187 Li\n0.483011 0.426589 0.583945 Li\n0.998025 0.569850 0.750229 Li\n0.498025 0.069850 0.749771 Li\n0.983011 0.926589 0.916055 Li\n0.536685 0.437407 0.916813 Li\n0.985167 0.248078 0.999126 Mn\n0.485167 0.751922 0.000874 Mn\n0.509819 0.750710 0.166965 Mn\n0.022365 0.248470 0.166875 Mn\n0.522365 0.748470 0.333125 Mn\n0.009819 0.250710 0.333035 Mn\n0.985167 0.251922 0.499126 Mn\n0.485167 0.748078 0.500874 Mn\n0.509819 0.749290 0.666965 Mn\n0.022365 0.251530 0.666875 Mn\n0.522365 0.751530 0.833125 Mn\n0.009819 0.249290 0.833035 Mn\n0.985046 0.903183 0.082877 Si\n0.511069 0.404503 0.083324 Si\n0.022119 0.596126 0.249649 Si\n0.522119 0.096126 0.250351 Si\n0.011069 0.904503 0.416676 Si\n0.485046 0.403183 0.417123 Si\n0.985046 0.596817 0.582877 Si\n0.511069 0.095497 0.583324 Si\n0.022119 0.903874 0.749649 Si\n0.522119 0.403874 0.750351 Si\n0.011069 0.595497 0.916676 Si\n0.485046 0.096817 0.917123 Si\n0.480916 0.983940 0.988022 O\n0.980916 0.016060 0.011978 O\n0.496950 0.518837 0.012858 O\n0.748734 0.280150 0.080394 O\n0.273153 0.279542 0.086604 O\n0.211207 0.772589 0.083013 O\n0.732076 0.787780 0.082963 O\n0.007407 0.017034 0.153419 O\n0.520040 0.518286 0.153924 O\n0.023108 0.480590 0.179515 O\n0.509346 0.983519 0.179539 O\n0.296057 0.226414 0.251267 O\n0.773699 0.213664 0.249827 O\n0.796057 0.726414 0.248733 O\n0.273699 0.713664 0.250173 O\n0.009346 0.483519 0.320461 O\n0.523108 0.980590 0.320485 O\n0.020040 0.018286 0.346076 O\n0.507407 0.517034 0.346581 O\n0.232076 0.287780 0.417037 O\n0.711207 0.272589 0.416987 O\n0.773153 0.779542 0.413396 O\n0.248734 0.780150 0.419606 O\n0.996950 0.018837 0.487142 O\n0.480916 0.516060 0.488022 O\n0.980916 0.483940 0.511978 O\n0.496950 0.981163 0.512858 O\n0.748734 0.219850 0.580394 O\n0.273153 0.220458 0.586604 O\n0.211207 0.727411 0.583013 O\n0.732076 0.712220 0.582963 O\n0.007407 0.482966 0.653419 O\n0.520040 0.981714 0.653924 O\n0.023108 0.019410 0.679515 O\n0.509346 0.516481 0.679539 O\n0.773699 0.286336 0.749827 O\n0.296057 0.273586 0.751267 O\n0.273699 0.786336 0.750173 O\n0.796057 0.773586 0.748733 O\n0.009346 0.016481 0.820461 O\n0.523108 0.519410 0.820485 O\n0.020040 0.481714 0.846076 O\n0.507407 0.982966 0.846581 O\n0.232076 0.212220 0.917037 O\n0.711207 0.227411 0.916987 O\n0.773153 0.720458 0.913396 O\n0.248734 0.719850 0.919606 O\n0.996950 0.481163 0.987142 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.5499461960688605,
"density_atomic": 0.09719787278476004,
"volume": 864.2164441809741,
"volume_molar": 6.195753659481558,
"formula_full": "Li12 Mn12 Si12 O48",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -655.24354619,
"energy_per_atom": -7.800518407023809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -602.25154619,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.0582951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.053000Z",
"spacegroup": 33
},
{
"id": "mp-1099974",
"created_at": "2022-09-04T14:40:59.540940Z",
"structure_string": "Sr24 Ca8 Mn4 Fe28 O80\n1.0\n0.003857 -0.012578 11.137402\n11.462354 0.009337 0.003957\n-5.720334 15.575472 -5.588400\nSr Ca Mn Fe O\n24 8 4 28 80\ndirect\n0.306244 0.061609 0.609110 Sr\n0.306695 0.559268 0.608567 Sr\n0.807554 0.065460 0.609968 Sr\n0.808850 0.561912 0.610074 Sr\n0.195248 0.434223 0.388952 Sr\n0.197586 0.438387 0.891490 Sr\n0.195489 0.935738 0.388054 Sr\n0.695769 0.435102 0.388587 Sr\n0.699311 0.440805 0.892170 Sr\n0.695946 0.934870 0.389224 Sr\n0.699611 0.937754 0.894637 Sr\n0.055860 0.293781 0.109933 Sr\n0.058657 0.297773 0.610623 Sr\n0.056502 0.795507 0.609068 Sr\n0.557293 0.299190 0.609394 Sr\n0.554597 0.794039 0.109898 Sr\n0.556124 0.795399 0.607292 Sr\n0.445043 0.203083 0.387142 Sr\n0.447344 0.203669 0.892597 Sr\n0.444233 0.703042 0.386834 Sr\n0.448592 0.702250 0.893855 Sr\n0.944983 0.203654 0.387235 Sr\n0.948427 0.206166 0.892981 Sr\n0.945230 0.702333 0.387081 Sr\n0.302380 0.066217 0.104653 Ca\n0.301958 0.567080 0.104716 Ca\n0.801327 0.066491 0.105104 Ca\n0.801668 0.567988 0.105038 Ca\n0.200636 0.935078 0.898745 Ca\n0.054179 0.786821 0.104667 Ca\n0.553761 0.288084 0.105466 Ca\n0.953616 0.711791 0.897509 Ca\n0.111363 0.601707 0.753602 Mn\n0.614624 0.601125 0.751926 Mn\n0.365263 0.407299 0.752172 Mn\n0.358612 0.903156 0.753358 Mn\n0.008111 0.000581 0.004459 Fe\n0.003403 0.999356 0.498463 Fe\n0.006526 0.502742 0.003209 Fe\n0.003018 0.499987 0.499972 Fe\n0.505711 0.002874 0.004077 Fe\n0.503456 0.000750 0.499232 Fe\n0.506724 0.500496 0.004596 Fe\n0.503725 0.499847 0.499578 Fe\n0.257755 0.252147 0.004617 Fe\n0.253541 0.249270 0.500287 Fe\n0.254497 0.751490 0.002528 Fe\n0.252094 0.749705 0.499062 Fe\n0.756467 0.253669 0.005346 Fe\n0.754171 0.250130 0.499744 Fe\n0.757903 0.751626 0.003506 Fe\n0.753772 0.748780 0.499394 Fe\n0.102816 0.083597 0.243847 Fe\n0.111196 0.083994 0.754098 Fe\n0.104097 0.590817 0.246108 Fe\n0.603829 0.090490 0.246167 Fe\n0.611477 0.089121 0.751624 Fe\n0.603127 0.584178 0.244934 Fe\n0.356671 0.409419 0.245906 Fe\n0.350833 0.908078 0.244435 Fe\n0.851044 0.408117 0.244294 Fe\n0.862559 0.417854 0.753719 Fe\n0.857018 0.909625 0.246014 Fe\n0.862276 0.906200 0.752205 Fe\n0.122590 0.120917 0.490364 O\n0.126849 0.116545 0.988339 O\n0.122506 0.621454 0.490685 O\n0.121803 0.625100 0.991257 O\n0.624013 0.122162 0.491220 O\n0.626096 0.125479 0.994491 O\n0.623360 0.622509 0.491547 O\n0.628636 0.623333 0.995430 O\n0.138322 0.382464 0.014770 O\n0.129585 0.375758 0.504335 O\n0.136404 0.880453 0.015132 O\n0.130677 0.877750 0.506491 O\n0.637247 0.380371 0.017100 O\n0.631985 0.376854 0.507073 O\n0.638305 0.883796 0.014572 O\n0.631754 0.877645 0.507394 O\n0.373500 0.118905 0.490659 O\n0.374219 0.119803 0.992931 O\n0.372702 0.620445 0.490902 O\n0.374230 0.619176 0.995228 O\n0.873881 0.118983 0.491415 O\n0.874828 0.117751 0.992177 O\n0.872849 0.619209 0.489817 O\n0.878948 0.622499 0.992670 O\n0.388906 0.383452 0.018807 O\n0.379821 0.378059 0.503807 O\n0.382129 0.887753 0.014187 O\n0.381912 0.880144 0.506770 O\n0.883811 0.387592 0.014891 O\n0.880561 0.378146 0.505274 O\n0.888406 0.882286 0.014771 O\n0.881681 0.879923 0.507401 O\n0.091245 0.098380 0.138081 O\n0.086601 0.091507 0.643457 O\n0.089980 0.605163 0.139591 O\n0.071461 0.584783 0.635199 O\n0.588286 0.105226 0.139748 O\n0.582426 0.096225 0.640771 O\n0.591987 0.600237 0.140341 O\n0.573872 0.586195 0.634752 O\n0.442265 0.407392 0.357436 O\n0.443952 0.413824 0.869508 O\n0.438006 0.907586 0.356750 O\n0.442590 0.913719 0.867561 O\n0.937019 0.407056 0.355772 O\n0.945315 0.403166 0.862545 O\n0.941081 0.906759 0.357844 O\n0.946293 0.894296 0.861361 O\n0.334493 0.281898 0.140588 O\n0.325592 0.298691 0.634105 O\n0.333801 0.782343 0.140305 O\n0.320232 0.800851 0.637079 O\n0.836379 0.281472 0.140192 O\n0.837145 0.300598 0.641752 O\n0.838635 0.783851 0.141152 O\n0.831890 0.793338 0.639851 O\n0.187399 0.197814 0.354876 O\n0.195345 0.208772 0.860840 O\n0.186096 0.704009 0.358050 O\n0.194214 0.711820 0.868680 O\n0.686408 0.203296 0.357981 O\n0.692586 0.208079 0.861413 O\n0.687392 0.699227 0.356754 O\n0.695377 0.704111 0.867987 O\n0.426479 0.056201 0.238703 O\n0.442043 0.052580 0.751396 O\n0.426174 0.558632 0.239109 O\n0.443004 0.567147 0.752140 O\n0.926348 0.058962 0.239140 O\n0.937244 0.058267 0.752377 O\n0.926777 0.556350 0.238653 O\n0.932577 0.575610 0.759971 O\n0.185519 0.442449 0.247974 O\n0.191536 0.450169 0.752131 O\n0.174303 0.928826 0.240068 O\n0.181942 0.931120 0.759869 O\n0.674716 0.429106 0.240523 O\n0.692078 0.442925 0.750840 O\n0.685666 0.942264 0.247908 O\n0.689326 0.938206 0.751822 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.582693192213389,
"density_atomic": 0.07242852661540246,
"volume": 1988.1669105964852,
"volume_molar": 8.314597909712756,
"formula_full": "Sr24 Ca8 Mn4 Fe28 O80",
"formula_reduced": "Sr6Ca2MnFe7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1070.81511129,
"energy_per_atom": -7.436216050625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -946.01511129,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 155.7043326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.871000Z",
"spacegroup": 1
},
{
"id": "mp-1187351",
"created_at": "2022-09-04T14:40:59.479397Z",
"structure_string": "Tb1 Ho1 Ir2\n1.0\n0.000000 3.429478 3.429478\n3.429478 0.000000 3.429478\n3.429478 3.429478 0.000000\nTb Ho Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Ho",
"Ir"
],
"chemical_system": "Ho-Ir-Tb",
"density": 14.57961131466857,
"density_atomic": 0.049584499287340864,
"volume": 80.67037194063624,
"volume_molar": 12.145208374701646,
"formula_full": "Tb1 Ho1 Ir2",
"formula_reduced": "TbHoIr2",
"formula_anonymous": "ABC2",
"energy": -30.22310324,
"energy_per_atom": -7.55577581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.22310324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.302000Z",
"spacegroup": 225
},
{
"id": "mp-1045474",
"created_at": "2022-09-04T14:40:59.463732Z",
"structure_string": "Mg2 Mn4 S8\n1.0\n3.470741 6.020240 0.000000\n-3.470741 6.020240 0.000000\n0.000000 4.162241 5.905846\nMg Mn S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.260344 0.260344 0.712237 S\n0.728233 0.251666 0.270771 S\n0.254574 0.254574 0.271310 S\n0.748334 0.271767 0.729229 S\n0.745426 0.745426 0.728690 S\n0.271767 0.748334 0.729229 S\n0.251666 0.728233 0.270771 S\n0.739656 0.739656 0.287763 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"S"
],
"chemical_system": "Mg-Mn-S",
"density": 3.531529195842473,
"density_atomic": 0.05672570612297704,
"volume": 246.80168757439634,
"volume_molar": 10.61624644556113,
"formula_full": "Mg2 Mn4 S8",
"formula_reduced": "Mg(MnS2)2",
"formula_anonymous": "AB2C4",
"energy": -87.24000881,
"energy_per_atom": -6.231429200714286,
"energy_above_hull": null,
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"energy_uncorrected": -83.21600881,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:12.069000Z",
"spacegroup": 12
},
{
"id": "mp-978271",
"created_at": "2022-09-04T14:41:11.634590Z",
"structure_string": "Mg3 Al1\n1.0\n4.376699 0.000000 0.000000\n0.000000 4.376699 0.000000\n0.000000 0.000000 4.376699\nMg Al\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
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"elements": [
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"Al"
],
"chemical_system": "Al-Mg",
"density": 1.978606804858313,
"density_atomic": 0.047711157398073606,
"volume": 83.83783203216748,
"volume_molar": 12.622080637773736,
"formula_full": "Mg3 Al1",
"formula_reduced": "Mg3Al",
"formula_anonymous": "AB3",
"energy": -8.54950783,
"energy_per_atom": -2.1373769575,
"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.411000Z",
"spacegroup": 221
},
{
"id": "mp-1225299",
"created_at": "2022-09-04T14:40:59.459585Z",
"structure_string": "Eu2 Se1 S1\n1.0\n7.034289 -2.118504 0.000000\n7.034289 2.118504 0.000000\n6.396263 0.000000 3.613462\nEu Se S\n2 1 1\ndirect\n0.246603 0.246603 0.246603 Eu\n0.753397 0.753397 0.753397 Eu\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Eu",
"Se",
"S"
],
"chemical_system": "Eu-S-Se",
"density": 6.398011600533224,
"density_atomic": 0.03714129210376984,
"volume": 107.69684557080878,
"volume_molar": 16.214139085884828,
"formula_full": "Eu2 Se1 S1",
"formula_reduced": "Eu2SeS",
"formula_anonymous": "ABC2",
"energy": -37.49549893,
"energy_per_atom": -9.3738747325,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -36.52049893,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.999971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.355000Z",
"spacegroup": 166
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