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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=11570",
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"results": [
{
"id": "mp-6822",
"created_at": "2022-09-04T14:42:56.637783Z",
"structure_string": "Na2 Ga2 Si4 O12\n1.0\n4.412319 4.859810 0.000000\n-4.412319 4.859810 0.000000\n0.000000 1.647039 5.084086\nNa Ga Si O\n2 2 4 12\ndirect\n0.700911 0.299089 0.750000 Na\n0.299089 0.700911 0.250000 Na\n0.099964 0.900036 0.750000 Ga\n0.900036 0.099964 0.250000 Ga\n0.800104 0.618684 0.230776 Si\n0.199896 0.381316 0.769224 Si\n0.381316 0.199896 0.269224 Si\n0.618684 0.800104 0.730776 Si\n0.359942 0.342894 0.492270 O\n0.657106 0.640058 0.007730 O\n0.640058 0.657106 0.507730 O\n0.342894 0.359942 0.992270 O\n0.616474 0.101720 0.198428 O\n0.898280 0.383526 0.301572 O\n0.383526 0.898280 0.801572 O\n0.101720 0.616474 0.698428 O\n0.033611 0.190395 0.867119 O\n0.809605 0.966389 0.632881 O\n0.966389 0.809605 0.132881 O\n0.190395 0.033611 0.367119 O\n",
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"elements": [
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],
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"density": 3.729955343744649,
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"volume": 218.03643757130143,
"volume_molar": 6.5652305893166485,
"formula_full": "Na2 Ga2 Si4 O12",
"formula_reduced": "NaGa(SiO3)2",
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"updated_at": "2021-11-28T01:35:56.933000Z",
"spacegroup": 15
},
{
"id": "mp-23674",
"created_at": "2022-09-04T14:45:21.773245Z",
"structure_string": "Na4 H16 Br4 O8\n1.0\n10.471203 0.000000 0.000000\n0.000000 6.643697 0.000000\n0.000000 2.705807 6.239012\nNa H Br O\n4 16 4 8\ndirect\n0.667723 0.013142 0.043271 Na\n0.332277 0.986858 0.956729 Na\n0.167723 0.986858 0.456729 Na\n0.832277 0.013142 0.543271 Na\n0.962519 0.234810 0.134836 H\n0.462519 0.765190 0.365164 H\n0.037481 0.765190 0.865164 H\n0.537481 0.234810 0.634836 H\n0.015752 0.364830 0.265014 H\n0.515752 0.635170 0.234986 H\n0.984248 0.635170 0.734986 H\n0.484248 0.364830 0.765014 H\n0.789613 0.641506 0.415437 H\n0.289613 0.358494 0.084563 H\n0.210387 0.358494 0.584563 H\n0.710387 0.641506 0.915437 H\n0.597888 0.774569 0.777150 H\n0.097888 0.225431 0.722850 H\n0.402112 0.225431 0.222850 H\n0.902112 0.774569 0.277150 H\n0.885386 0.299259 0.789816 Br\n0.385386 0.700741 0.710184 Br\n0.114614 0.700741 0.210184 Br\n0.614614 0.299259 0.289816 Br\n0.010730 0.783373 0.719702 O\n0.314184 0.208466 0.177909 O\n0.185816 0.208466 0.677909 O\n0.685816 0.791534 0.822091 O\n0.510730 0.216627 0.780298 O\n0.989270 0.216627 0.280298 O\n0.489270 0.783373 0.219702 O\n0.814184 0.791534 0.322091 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"H",
"Br",
"O"
],
"chemical_system": "Br-H-Na-O",
"density": 2.126009398710152,
"density_atomic": 0.0737272034460456,
"volume": 434.0324670447858,
"volume_molar": 8.168139409230504,
"formula_full": "Na4 H16 Br4 O8",
"formula_reduced": "NaH4BrO2",
"formula_anonymous": "ABC2D4",
"energy": -150.56356222,
"energy_per_atom": -4.705111319375,
"energy_above_hull": null,
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"energy_uncorrected": -142.93156222,
"band_gap": 4.2665,
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"total_magnetization": 0.000997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.829000Z",
"spacegroup": 14
},
{
"id": "mp-556169",
"created_at": "2022-09-04T14:42:40.731535Z",
"structure_string": "Y4 Se4 O12 F4\n1.0\n7.003935 0.000000 0.000000\n0.000000 6.675683 0.000000\n0.000000 1.106021 7.216384\nY Se O F\n4 4 12 4\ndirect\n0.360195 0.140840 0.676273 Y\n0.860195 0.859160 0.823727 Y\n0.639805 0.859160 0.323727 Y\n0.139805 0.140840 0.176273 Y\n0.118989 0.649557 0.288723 Se\n0.881011 0.350443 0.711277 Se\n0.381011 0.649557 0.788723 Se\n0.618989 0.350443 0.211277 Se\n0.030957 0.174136 0.851361 O\n0.686353 0.512872 0.359503 O\n0.969043 0.825864 0.148639 O\n0.695122 0.175164 0.720002 O\n0.195122 0.824836 0.779998 O\n0.186353 0.487128 0.140497 O\n0.469043 0.174136 0.351361 O\n0.304878 0.824836 0.279998 O\n0.530957 0.825864 0.648639 O\n0.313647 0.487128 0.640497 O\n0.804878 0.175164 0.220002 O\n0.813647 0.512872 0.859503 O\n0.881520 0.832498 0.524653 F\n0.618480 0.832498 0.024653 F\n0.381520 0.167502 0.975347 F\n0.118480 0.167502 0.475347 F\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "F-O-Se-Y",
"density": 4.623440086142634,
"density_atomic": 0.07113016139729077,
"volume": 337.40960977088577,
"volume_molar": 8.466367349237274,
"formula_full": "Y4 Se4 O12 F4",
"formula_reduced": "YSeO3F",
"formula_anonymous": "ABCD3",
"energy": -174.01796276000002,
"energy_per_atom": -7.250748448333334,
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"band_gap": 4.2667,
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"updated_at": "2021-11-28T01:35:52.002000Z",
"spacegroup": 14
},
{
"id": "mp-1220982",
"created_at": "2022-09-04T14:42:40.083010Z",
"structure_string": "Na1 Li1 Ga2 Si4 O12\n1.0\n4.369850 4.851428 0.000000\n-4.369850 4.851428 0.000000\n0.000000 1.760456 5.043520\nNa Li Ga Si O\n1 1 2 4 12\ndirect\n0.705986 0.294014 0.000000 Na\n0.277290 0.722710 0.500000 Li\n0.901966 0.098034 0.500000 Ga\n0.101149 0.898851 0.000000 Ga\n0.797951 0.616516 0.495211 Si\n0.383484 0.202049 0.504789 Si\n0.203468 0.384727 0.002391 Si\n0.615273 0.796532 0.997609 Si\n0.972739 0.802924 0.389875 O\n0.197076 0.027261 0.610125 O\n0.036260 0.191929 0.111546 O\n0.808071 0.963740 0.888454 O\n0.647179 0.642638 0.282651 O\n0.357362 0.352821 0.717349 O\n0.349119 0.358488 0.221400 O\n0.641512 0.650881 0.778600 O\n0.900409 0.379734 0.554540 O\n0.620266 0.099591 0.445460 O\n0.106752 0.623311 0.926934 O\n0.376689 0.893248 0.073066 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Li",
"Ga",
"Si",
"O"
],
"chemical_system": "Ga-Li-Na-O-Si",
"density": 3.6784361833157497,
"density_atomic": 0.09352552023979097,
"volume": 213.84537555869042,
"volume_molar": 6.439034762447487,
"formula_full": "Na1 Li1 Ga2 Si4 O12",
"formula_reduced": "NaLiGa2(SiO3)4",
"formula_anonymous": "ABC2D4E12",
"energy": -147.74028294,
"energy_per_atom": -7.3870141469999995,
"energy_above_hull": null,
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"energy_uncorrected": -139.49628294,
"band_gap": 4.2668,
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"updated_at": "2021-11-28T01:35:52.061000Z",
"spacegroup": 5
},
{
"id": "mp-707276",
"created_at": "2022-09-04T14:39:25.607399Z",
"structure_string": "Te2 H18 S2 N4 O10 F6\n1.0\n-7.123132 0.000000 0.000000\n2.290994 7.254613 0.000000\n-0.463129 -1.705140 -8.642597\nTe H S N O F\n2 18 2 4 10 6\ndirect\n0.996361 0.000015 0.011534 Te\n0.363079 0.391967 0.510252 Te\n0.852230 0.482746 0.154766 H\n0.969913 0.623985 0.315207 H\n0.404380 0.777892 0.198255 H\n0.520873 0.925812 0.357461 H\n0.788306 0.436330 0.832681 H\n0.577049 0.931418 0.851638 H\n0.283084 0.910063 0.318672 H\n0.705568 0.709461 0.008576 H\n0.095551 0.509532 0.182562 H\n0.927298 0.350215 0.685808 H\n0.341012 0.389374 0.794292 H\n0.407211 0.790226 0.719700 H\n0.812066 0.507758 0.661194 H\n0.923662 0.384183 0.287726 H\n0.468037 0.016433 0.211332 H\n0.569448 0.981400 0.673870 H\n0.392436 0.007811 0.803175 H\n0.004644 0.573310 0.785547 H\n0.922173 0.045298 0.423516 S\n0.459124 0.377929 0.069986 S\n0.960120 0.500892 0.235828 N\n0.418859 0.907048 0.270820 N\n0.485467 0.927818 0.763296 N\n0.882603 0.465962 0.740690 N\n0.727934 0.961618 0.486682 O\n0.345235 0.251049 0.929353 O\n0.659784 0.484037 0.016952 O\n0.042512 0.198979 0.552225 O\n0.482794 0.262303 0.179827 O\n0.354179 0.514571 0.140685 O\n0.900633 0.137245 0.291848 O\n0.027417 0.904453 0.367871 O\n0.725745 0.843760 0.996790 O\n0.339383 0.482946 0.728274 O\n0.080006 0.765716 0.012751 F\n0.473309 0.203758 0.571532 F\n0.279127 0.623167 0.505104 F\n0.878446 0.180808 0.949655 F\n0.642431 0.548547 0.518923 F\n0.038091 0.926425 0.792440 F\n",
"nsites": 42,
"nelements": 6,
"elements": [
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"H",
"S",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-S-Te",
"density": 2.4817643581715654,
"density_atomic": 0.0940415515322635,
"volume": 446.61109175331677,
"volume_molar": 6.403702046466069,
"formula_full": "Te2 H18 S2 N4 O10 F6",
"formula_reduced": "TeH9SN2O5F3",
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"energy": -227.46452602,
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"updated_at": "2021-11-28T01:34:35.116000Z",
"spacegroup": 1
},
{
"id": "mp-1042313",
"created_at": "2022-09-04T14:41:29.385108Z",
"structure_string": "Ca2 W4 O14\n1.0\n7.117705 0.000000 0.000000\n0.000000 6.844385 0.000000\n0.000000 2.464863 8.370177\nCa W O\n2 4 14\ndirect\n0.128489 0.121146 0.359916 Ca\n0.628489 0.878854 0.640084 Ca\n0.151268 0.892726 0.791953 W\n0.651268 0.107274 0.208047 W\n0.679276 0.329069 0.795633 W\n0.179276 0.670931 0.204367 W\n0.352793 0.619054 0.352336 O\n0.852793 0.380946 0.647664 O\n0.782276 0.053082 0.397675 O\n0.282276 0.946918 0.602325 O\n0.028695 0.450726 0.249714 O\n0.528695 0.549274 0.750286 O\n0.424122 0.198660 0.245837 O\n0.924122 0.801340 0.754163 O\n0.057208 0.898135 0.216887 O\n0.557208 0.101865 0.783113 O\n0.261992 0.718621 0.983841 O\n0.761992 0.281379 0.016159 O\n0.108823 0.122776 0.833210 O\n0.608823 0.877224 0.166790 O\n",
"nsites": 20,
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"formula_full": "Ca2 W4 O14",
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"updated_at": "2021-11-28T01:35:20.721000Z",
"spacegroup": 4
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{
"id": "mp-557260",
"created_at": "2022-09-04T14:41:25.233034Z",
"structure_string": "Rb4 Sb8 F28\n1.0\n6.607564 0.000000 0.000000\n0.000000 9.072696 0.000000\n0.000000 2.729143 12.748759\nRb Sb F\n4 8 28\ndirect\n0.236080 0.075575 0.111535 Rb\n0.263920 0.575575 0.111535 Rb\n0.736080 0.424425 0.888465 Rb\n0.763920 0.924425 0.888465 Rb\n0.761192 0.282219 0.214247 Sb\n0.261192 0.217781 0.785753 Sb\n0.238808 0.717781 0.785753 Sb\n0.738808 0.782219 0.214247 Sb\n0.703637 0.835422 0.584770 Sb\n0.796363 0.335422 0.584770 Sb\n0.296363 0.164578 0.415230 Sb\n0.203637 0.664578 0.415230 Sb\n0.426483 0.835310 0.503864 F\n0.382665 0.371190 0.352207 F\n0.798869 0.084252 0.173433 F\n0.882665 0.128810 0.647793 F\n0.041003 0.180014 0.895893 F\n0.446788 0.137896 0.904471 F\n0.458997 0.680014 0.895893 F\n0.079658 0.212516 0.287628 F\n0.553212 0.862104 0.095529 F\n0.053212 0.637896 0.904471 F\n0.617335 0.628810 0.647793 F\n0.420342 0.712516 0.287628 F\n0.958997 0.819986 0.104107 F\n0.073517 0.335310 0.503864 F\n0.530183 0.897393 0.695901 F\n0.946788 0.362104 0.095529 F\n0.541003 0.319986 0.104107 F\n0.298869 0.415748 0.826567 F\n0.030183 0.602607 0.304099 F\n0.201131 0.915748 0.826567 F\n0.469817 0.102607 0.304099 F\n0.969817 0.397393 0.695901 F\n0.117335 0.871190 0.352207 F\n0.579658 0.287484 0.712372 F\n0.573517 0.164690 0.496136 F\n0.701131 0.584252 0.173433 F\n0.926483 0.664690 0.496136 F\n0.920342 0.787484 0.712372 F\n",
"nsites": 40,
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"elements": [
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"Sb",
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],
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"volume": 764.2679522863706,
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"formula_full": "Rb4 Sb8 F28",
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"energy": -203.04077163,
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"updated_at": "2021-11-28T01:35:15.074000Z",
"spacegroup": 14
},
{
"id": "mp-541643",
"created_at": "2022-09-04T14:43:35.814627Z",
"structure_string": "Na10 Lu2 W8 O32\n1.0\n-5.784146 5.784146 5.694436\n5.784146 -5.784146 5.694436\n5.784146 5.784146 -5.694436\nNa Lu W O\n10 2 8 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.750000 0.500000 Na\n0.926816 0.839283 0.324941 Na\n0.851875 0.676816 0.587533 Na\n0.089283 0.264343 0.412467 Na\n0.514343 0.601875 0.675059 Na\n0.323184 0.910717 0.175059 Na\n0.398125 0.073184 0.912467 Na\n0.160717 0.485657 0.087533 Na\n0.735657 0.148125 0.824941 Na\n0.500000 0.500000 0.000000 Lu\n0.750000 0.250000 0.500000 Lu\n0.666897 0.941011 0.092320 W\n0.824577 0.416897 0.225886 W\n0.191011 0.598691 0.774114 W\n0.848691 0.574577 0.907680 W\n0.583103 0.808989 0.407680 W\n0.425423 0.333103 0.274114 W\n0.058989 0.151309 0.725886 W\n0.401309 0.175423 0.592320 W\n0.636579 0.033315 0.965890 O\n0.920689 0.386579 0.103263 O\n0.283315 0.817426 0.896737 O\n0.067426 0.670689 0.034110 O\n0.613421 0.716685 0.534110 O\n0.329311 0.363421 0.396737 O\n0.966685 0.932574 0.603263 O\n0.182574 0.079311 0.465890 O\n0.881928 0.997359 0.178242 O\n0.953685 0.631928 0.384569 O\n0.247359 0.569117 0.615431 O\n0.819117 0.703685 0.821758 O\n0.368072 0.752641 0.321758 O\n0.296315 0.118072 0.115431 O\n0.002641 0.180883 0.884569 O\n0.430883 0.046315 0.678242 O\n0.546892 0.718736 0.947981 O\n0.848911 0.296892 0.328156 O\n0.968736 0.520756 0.671844 O\n0.770756 0.598911 0.052019 O\n0.703108 0.031264 0.552019 O\n0.401089 0.453108 0.171844 O\n0.281264 0.229244 0.828156 O\n0.479244 0.151089 0.447981 O\n0.604087 0.008015 0.246762 O\n0.607325 0.354087 0.096073 O\n0.258015 0.511253 0.903927 O\n0.761253 0.357325 0.753238 O\n0.645913 0.741985 0.253238 O\n0.642675 0.395913 0.403927 O\n0.991985 0.238747 0.596073 O\n0.488747 0.392675 0.746762 O\n",
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"formula_full": "Na10 Lu2 W8 O32",
"formula_reduced": "Na5Lu(WO4)4",
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"energy": -409.41877391,
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