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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10270",
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"results": [
{
"id": "mp-1224603",
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"structure_string": "Hf3 Ti2 Pb5 O15\n1.0\n2.898166 8.723143 0.000000\n-2.898166 8.723143 0.000000\n0.000000 1.799565 6.873670\nHf Ti Pb O\n3 2 5 15\ndirect\n0.000478 0.000478 0.996425 Hf\n0.602299 0.602299 0.599372 Hf\n0.204060 0.204060 0.195063 Hf\n0.806011 0.806011 0.787417 Ti\n0.405379 0.405379 0.384365 Ti\n0.814812 0.814812 0.276074 Pb\n0.017352 0.017352 0.471915 Pb\n0.624906 0.624906 0.067988 Pb\n0.224169 0.224169 0.676261 Pb\n0.412301 0.412301 0.860794 Pb\n0.696455 0.696455 0.716669 O\n0.296293 0.296293 0.327158 O\n0.889062 0.889062 0.920312 O\n0.487407 0.487407 0.516548 O\n0.092991 0.092991 0.118493 O\n0.505851 0.982666 0.003836 O\n0.093212 0.590666 0.617658 O\n0.691449 0.186620 0.220225 O\n0.297343 0.779958 0.807392 O\n0.898660 0.384398 0.404862 O\n0.982666 0.505851 0.003836 O\n0.590666 0.093212 0.617658 O\n0.186620 0.691449 0.220225 O\n0.779958 0.297343 0.807392 O\n0.384398 0.898660 0.404862 O\n",
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"formula_full": "Hf3 Ti2 Pb5 O15",
"formula_reduced": "Hf3Ti2(PbO3)5",
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"energy": -210.22971333,
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"spacegroup": 8
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{
"id": "mp-1112651",
"created_at": "2022-09-04T14:39:08.442262Z",
"structure_string": "Cs3 In1 Br6\n1.0\n0.000000 6.114920 6.114920\n6.114920 0.000000 6.114920\n6.114920 6.114920 0.000000\nCs In Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 In\n0.778282 0.221718 0.221718 Br\n0.221718 0.221718 0.778282 Br\n0.221718 0.778282 0.778282 Br\n0.221718 0.778282 0.221718 Br\n0.778282 0.221718 0.778282 Br\n0.778282 0.778282 0.221718 Br\n",
"nsites": 10,
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"elements": [
"Cs",
"In",
"Br"
],
"chemical_system": "Br-Cs-In",
"density": 3.6056020966752396,
"density_atomic": 0.021867425993838306,
"volume": 457.30119323681487,
"volume_molar": 27.539321553880594,
"formula_full": "Cs3 In1 Br6",
"formula_reduced": "Cs3InBr6",
"formula_anonymous": "AB3C6",
"energy": -32.55904734,
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"updated_at": "2021-11-28T01:34:38.472000Z",
"spacegroup": 225
},
{
"id": "mp-1228476",
"created_at": "2022-09-04T14:42:39.383629Z",
"structure_string": "Ba6 In4 W2 O18\n1.0\n-2.987347 4.229294 8.975320\n2.987347 -4.229294 8.975320\n2.987347 4.229294 -8.975320\nBa In W O\n6 4 2 18\ndirect\n0.580194 0.838917 0.741277 Ba\n0.265725 0.500000 0.765725 Ba\n0.902359 0.161083 0.741277 Ba\n0.097641 0.838917 0.258723 Ba\n0.734275 0.500000 0.234275 Ba\n0.419806 0.161083 0.258723 Ba\n0.330689 0.330689 0.000000 In\n0.000000 0.000000 0.000000 In\n0.669311 0.669311 0.000000 In\n0.500000 0.000000 0.500000 In\n0.167506 0.667506 0.500000 W\n0.832494 0.332494 0.500000 W\n0.597940 0.329692 0.268247 O\n0.241473 0.000000 0.241473 O\n0.938555 0.670308 0.268247 O\n0.909191 0.639341 0.730150 O\n0.586990 0.336273 0.749283 O\n0.244605 0.981292 0.736687 O\n0.755395 0.492083 0.736687 O\n0.413010 0.162293 0.749283 O\n0.090809 0.820959 0.730150 O\n0.061445 0.329692 0.731753 O\n0.758527 0.000000 0.758527 O\n0.402060 0.670308 0.731753 O\n0.755395 0.018708 0.263313 O\n0.413010 0.663727 0.250717 O\n0.090809 0.360659 0.269850 O\n0.909191 0.179041 0.269850 O\n0.586990 0.837707 0.250717 O\n0.244605 0.507917 0.263313 O\n",
"nsites": 30,
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"elements": [
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"In",
"W",
"O"
],
"chemical_system": "Ba-In-O-W",
"density": 7.098093961338573,
"density_atomic": 0.06613902279029539,
"volume": 453.59000986633737,
"volume_molar": 9.105276289149575,
"formula_full": "Ba6 In4 W2 O18",
"formula_reduced": "Ba3In2WO9",
"formula_anonymous": "AB2C3D9",
"energy": -215.80665968,
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"updated_at": "2021-11-28T01:35:52.943000Z",
"spacegroup": 71
},
{
"id": "mp-752617",
"created_at": "2022-09-04T14:46:06.203723Z",
"structure_string": "Li1 Fe1 Si2 O6\n1.0\n2.686027 -4.662813 0.000000\n2.686027 4.662813 0.000000\n0.000000 0.000000 5.640242\nLi Fe Si O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.663399 Si\n0.000000 0.500000 0.336601 Si\n0.155048 0.367193 0.170968 O\n0.632807 0.844952 0.829032 O\n0.240967 0.759033 0.500000 O\n0.759033 0.240967 0.500000 O\n0.367193 0.155048 0.829032 O\n0.844952 0.632807 0.170968 O\n",
"nsites": 10,
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"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.526430234343206,
"density_atomic": 0.07078054358196888,
"volume": 141.28176323510843,
"volume_molar": 8.50818665022816,
"formula_full": "Li1 Fe1 Si2 O6",
"formula_reduced": "LiFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -78.38282975,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.082000Z",
"spacegroup": 21
},
{
"id": "mp-1245407",
"created_at": "2022-09-04T14:41:31.748999Z",
"structure_string": "Y6 Ge12 N22\n1.0\n10.369628 0.000000 0.000000\n0.000000 10.369628 0.000000\n0.000000 0.000000 5.165254\nY Ge N\n6 12 22\ndirect\n0.316655 0.816655 0.968066 Y\n0.683345 0.183345 0.968066 Y\n0.183345 0.316655 0.968066 Y\n0.816655 0.683345 0.968066 Y\n0.500000 0.500000 0.965310 Y\n0.000000 0.000000 0.965310 Y\n0.418780 0.294112 0.528151 Ge\n0.581220 0.705888 0.528151 Ge\n0.081220 0.794112 0.528151 Ge\n0.918780 0.205888 0.528151 Ge\n0.294112 0.581220 0.528151 Ge\n0.705888 0.418780 0.528151 Ge\n0.794112 0.918780 0.528151 Ge\n0.205888 0.081220 0.528151 Ge\n0.878843 0.378843 0.046483 Ge\n0.121157 0.621157 0.046483 Ge\n0.621157 0.878843 0.046483 Ge\n0.378843 0.121157 0.046483 Ge\n0.316557 0.422180 0.675190 N\n0.683443 0.577820 0.675190 N\n0.183443 0.922180 0.675190 N\n0.816557 0.077820 0.675190 N\n0.422180 0.683443 0.675190 N\n0.577820 0.316557 0.675190 N\n0.922180 0.816557 0.675190 N\n0.077820 0.183443 0.675190 N\n0.412911 0.288478 0.168906 N\n0.587089 0.711522 0.168906 N\n0.087089 0.788478 0.168906 N\n0.912911 0.211522 0.168906 N\n0.288478 0.587089 0.168906 N\n0.711522 0.412911 0.168906 N\n0.788478 0.912911 0.168906 N\n0.211522 0.087089 0.168906 N\n0.846864 0.346864 0.695736 N\n0.153136 0.653136 0.695736 N\n0.653136 0.846864 0.695736 N\n0.346864 0.153136 0.695736 N\n0.500000 0.000000 0.093674 N\n0.000000 0.500000 0.093674 N\n",
"nsites": 40,
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"elements": [
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"Ge",
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],
"chemical_system": "Ge-N-Y",
"density": 5.122181583300378,
"density_atomic": 0.07201814900769599,
"volume": 555.4155522065074,
"volume_molar": 8.36197658920179,
"formula_full": "Y6 Ge12 N22",
"formula_reduced": "Y3Ge6N11",
"formula_anonymous": "A3B6C11",
"energy": -305.37795042,
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"updated_at": "2021-11-28T01:35:24.243000Z",
"spacegroup": 100
},
{
"id": "mp-1147614",
"created_at": "2022-09-04T14:41:10.028807Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.349765 0.000000 0.000000\n-0.015863 11.605413 0.000000\n-0.015658 -0.016837 23.109926\nLi Zn P S\n24 12 16 64\ndirect\n0.257754 0.503344 0.877361 Li\n0.249694 0.993829 0.872467 Li\n0.748812 0.242468 0.752809 Li\n0.755226 0.258324 0.996115 Li\n0.493980 0.502082 0.250344 Li\n0.495080 0.002328 0.251827 Li\n0.498666 0.500121 0.499610 Li\n0.494584 0.997970 0.498742 Li\n0.997206 0.249845 0.374935 Li\n0.998862 0.750232 0.374672 Li\n0.503050 0.502124 0.747896 Li\n0.497302 0.995588 0.748902 Li\n0.001623 0.248254 0.622767 Li\n0.996767 0.749605 0.624213 Li\n0.505428 0.503798 0.999708 Li\n0.007719 0.251384 0.875173 Li\n0.987602 0.750612 0.874986 Li\n0.001846 0.250506 0.127712 Li\n0.996851 0.749549 0.124776 Li\n0.517725 0.751296 0.874329 Li\n0.497593 0.250777 0.875673 Li\n0.997135 0.996943 0.749209 Li\n0.007076 0.501449 0.002669 Li\n0.000029 0.997257 0.000384 Li\n0.502576 0.998385 0.001865 Zn\n0.503999 0.748798 0.124408 Zn\n0.490749 0.252135 0.127164 Zn\n0.500789 0.749755 0.374831 Zn\n0.502076 0.250246 0.375133 Zn\n0.000329 0.500036 0.250329 Zn\n0.999214 0.000410 0.249369 Zn\n0.500212 0.750892 0.626133 Zn\n0.493116 0.248227 0.623081 Zn\n0.001256 0.500548 0.499560 Zn\n0.000432 0.999766 0.499758 Zn\n0.001016 0.500318 0.749876 Zn\n0.249169 0.751000 0.249521 P\n0.248642 0.250350 0.250647 P\n0.249972 0.749379 0.500019 P\n0.249108 0.250184 0.499312 P\n0.749994 0.500209 0.375062 P\n0.750156 0.000040 0.374834 P\n0.249591 0.751956 0.748127 P\n0.250326 0.255928 0.751923 P\n0.752291 0.499004 0.625126 P\n0.745630 0.005647 0.623904 P\n0.251959 0.748454 0.996975 P\n0.249785 0.244636 0.002240 P\n0.752123 0.498752 0.874275 P\n0.750452 0.010290 0.876476 P\n0.746631 0.493672 0.126194 P\n0.751278 0.992446 0.125528 P\n0.139540 0.648823 0.052338 S\n0.129536 0.143584 0.053955 S\n0.135629 0.639273 0.301858 S\n0.132713 0.139265 0.302232 S\n0.628878 0.386816 0.179533 S\n0.625212 0.891989 0.178139 S\n0.135800 0.637916 0.552144 S\n0.138015 0.137373 0.551601 S\n0.636353 0.388802 0.427423 S\n0.635869 0.888598 0.426904 S\n0.131904 0.639925 0.802358 S\n0.132710 0.144245 0.802153 S\n0.631708 0.386098 0.676118 S\n0.636277 0.891688 0.676483 S\n0.631964 0.391585 0.926824 S\n0.632848 0.902498 0.930214 S\n0.364411 0.353368 0.306418 S\n0.363351 0.853951 0.306098 S\n0.360644 0.355911 0.555366 S\n0.364965 0.852786 0.555777 S\n0.864748 0.103861 0.430686 S\n0.864042 0.604542 0.430942 S\n0.372329 0.360779 0.803772 S\n0.369505 0.851375 0.803630 S\n0.865720 0.107720 0.678003 S\n0.862733 0.603466 0.681354 S\n0.376290 0.351645 0.052513 S\n0.371521 0.857086 0.053247 S\n0.872033 0.114418 0.929697 S\n0.879383 0.595658 0.925931 S\n0.859670 0.102850 0.180222 S\n0.863471 0.599274 0.180645 S\n0.134698 0.862285 0.197496 S\n0.137803 0.363091 0.198397 S\n0.135580 0.860808 0.447935 S\n0.133753 0.360812 0.447310 S\n0.635706 0.611201 0.322786 S\n0.636705 0.112197 0.322839 S\n0.128715 0.854004 0.697206 S\n0.129651 0.358932 0.697774 S\n0.633812 0.608584 0.574091 S\n0.626944 0.111596 0.570620 S\n0.134481 0.857037 0.945413 S\n0.139577 0.354527 0.948403 S\n0.633542 0.600670 0.821915 S\n0.623096 0.108866 0.822646 S\n0.637032 0.607718 0.073726 S\n0.629918 0.109914 0.073283 S\n0.362541 0.647505 0.193279 S\n0.359650 0.144249 0.194726 S\n0.364016 0.645764 0.443898 S\n0.364076 0.146901 0.443553 S\n0.864422 0.396155 0.319484 S\n0.863905 0.896275 0.318819 S\n0.368486 0.645219 0.695056 S\n0.367673 0.150865 0.697056 S\n0.865520 0.395605 0.569099 S\n0.862546 0.900539 0.569337 S\n0.378527 0.647183 0.945206 S\n0.372135 0.137124 0.948241 S\n0.872835 0.389580 0.818898 S\n0.866783 0.903352 0.825534 S\n0.866962 0.391921 0.072262 S\n0.858666 0.891190 0.070186 S\n",
"nsites": 116,
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"elements": [
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"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.317191934591673,
"density_atomic": 0.04625920223395496,
"volume": 2507.6091760798727,
"volume_molar": 13.018254680535016,
"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
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"energy": -529.2248617299999,
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"updated_at": "2021-11-28T01:35:16.982000Z",
"spacegroup": 1
},
{
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