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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10392",
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"results": [
{
"id": "mp-1227121",
"created_at": "2022-09-04T14:39:06.479637Z",
"structure_string": "Ca1 Th1 Nb2 O8\n1.0\n5.671082 3.644827 0.000000\n-5.671082 3.644827 0.000000\n0.000000 3.450119 3.909838\nCa Th Nb O\n1 1 2 8\ndirect\n0.629157 0.370843 0.000000 Ca\n0.371548 0.628452 0.500000 Th\n0.107011 0.892989 0.000000 Nb\n0.894685 0.105315 0.500000 Nb\n0.788827 0.728324 0.441556 O\n0.719939 0.789915 0.949714 O\n0.210085 0.280061 0.050286 O\n0.271676 0.211173 0.558444 O\n0.058866 0.638178 0.906519 O\n0.633078 0.046693 0.416541 O\n0.953307 0.366922 0.583459 O\n0.361822 0.941134 0.093481 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.0194774850242325,
"density_atomic": 0.07424199621444569,
"volume": 161.6335849232606,
"volume_molar": 8.111501666260743,
"formula_full": "Ca1 Th1 Nb2 O8",
"formula_reduced": "CaThNb2O8",
"formula_anonymous": "ABC2D8",
"energy": -111.39823676,
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"updated_at": "2021-11-28T01:34:40.217000Z",
"spacegroup": 5
},
{
"id": "mp-1639020",
"created_at": "2022-09-04T14:39:06.596099Z",
"structure_string": "Li12 Mn10 Sb2 O24\n1.0\n-2.786569 -4.762988 -0.400243\n-7.834682 4.583694 -0.000142\n-0.422551 -0.721929 -10.506685\nLi Mn Sb O\n12 10 2 24\ndirect\n0.745806 0.998271 0.716417 Li\n0.245543 0.497495 0.716477 Li\n0.254252 0.998286 0.283588 Li\n0.754390 0.497452 0.283493 Li\n0.750798 0.170580 0.284917 Li\n0.250720 0.670028 0.284953 Li\n0.249154 0.170636 0.715059 Li\n0.749289 0.670021 0.715077 Li\n0.749098 0.832114 0.287711 Li\n0.249183 0.331472 0.287882 Li\n0.250866 0.832014 0.712367 Li\n0.750738 0.331510 0.712067 Li\n0.999951 0.500165 0.500001 Mn\n0.999987 0.833245 0.500005 Mn\n0.999948 0.166340 0.499949 Mn\n0.500033 0.167396 0.999954 Mn\n0.500060 0.831589 0.000016 Mn\n0.499983 0.000004 0.500070 Mn\n0.500002 0.333163 0.499967 Mn\n0.500149 0.666358 0.499944 Mn\n0.999982 0.668551 0.000064 Mn\n0.000011 0.332205 0.999984 Mn\n0.000010 0.997528 0.999982 Sb\n0.499989 0.496781 0.999995 Sb\n0.907719 0.000306 0.390794 O\n0.407779 0.500171 0.390742 O\n0.092293 0.000324 0.609260 O\n0.592233 0.500151 0.609211 O\n0.707321 0.987940 0.900818 O\n0.207077 0.488095 0.901003 O\n0.292658 0.987945 0.099182 O\n0.793031 0.488093 0.098985 O\n0.185745 0.846820 0.890390 O\n0.684852 0.345819 0.890247 O\n0.814205 0.846869 0.109668 O\n0.315238 0.345786 0.109709 O\n0.166377 0.167885 0.898241 O\n0.666993 0.667208 0.898359 O\n0.833660 0.167920 0.101714 O\n0.333037 0.667167 0.101676 O\n0.599486 0.179345 0.616033 O\n0.099618 0.679371 0.616144 O\n0.400455 0.179309 0.383969 O\n0.900358 0.679414 0.383910 O\n0.601567 0.820158 0.614943 O\n0.101286 0.320263 0.614922 O\n0.398458 0.820189 0.385110 O\n0.898632 0.320249 0.385038 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sb",
"O"
],
"chemical_system": "Li-Mn-O-Sb",
"density": 3.9993157394737215,
"density_atomic": 0.09173729316152038,
"volume": 523.2332276851375,
"volume_molar": 6.564550307143807,
"formula_full": "Li12 Mn10 Sb2 O24",
"formula_reduced": "Li6Mn5SbO12",
"formula_anonymous": "AB5C6D12",
"energy": -342.97431762,
"energy_per_atom": -7.145298283750001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -309.80631762,
"band_gap": 0.5929000000000002,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.198000Z",
"spacegroup": 5
},
{
"id": "mp-1020715",
"created_at": "2022-09-04T14:39:07.113566Z",
"structure_string": "Sr6 Y2 Al4 O15\n1.0\n2.899476 8.885623 0.000000\n-2.899476 8.885623 0.000000\n0.000000 0.087494 7.773034\nSr Y Al O\n6 2 4 15\ndirect\n0.687351 0.657223 0.495654 Sr\n0.342777 0.312649 0.504346 Sr\n0.691092 0.627118 0.034492 Sr\n0.372882 0.308908 0.965508 Sr\n0.973935 0.026065 0.000000 Sr\n0.904811 0.095189 0.500000 Sr\n0.849889 0.835378 0.246784 Y\n0.164622 0.150111 0.753216 Y\n0.827784 0.791011 0.755381 Al\n0.208989 0.172216 0.244619 Al\n0.481829 0.545175 0.773608 Al\n0.454825 0.518171 0.226392 Al\n0.862315 0.863057 0.948319 O\n0.136943 0.137685 0.051681 O\n0.046584 0.474161 0.764345 O\n0.525839 0.953416 0.235656 O\n0.534246 0.945745 0.772221 O\n0.054255 0.465754 0.227779 O\n0.759417 0.418708 0.743203 O\n0.581292 0.240583 0.256797 O\n0.227093 0.859902 0.727215 O\n0.140098 0.772907 0.272785 O\n0.512269 0.348148 0.691296 O\n0.651852 0.487731 0.308704 O\n0.846918 0.836820 0.537408 O\n0.163180 0.153082 0.462592 O\n0.467711 0.532289 0.000000 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Al",
"O"
],
"chemical_system": "Al-O-Sr-Y",
"density": 4.359224997390321,
"density_atomic": 0.06741178078479963,
"volume": 400.5234646773803,
"volume_molar": 8.933365488778044,
"formula_full": "Sr6 Y2 Al4 O15",
"formula_reduced": "Sr6Y2Al4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -205.46416048,
"energy_per_atom": -7.609783721481482,
"energy_above_hull": null,
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"energy_uncorrected": -195.15916048,
"band_gap": 3.9869,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.174000Z",
"spacegroup": 5
},
{
"id": "mp-1173070",
"created_at": "2022-09-04T14:39:08.135073Z",
"structure_string": "Cu9 Se5\n1.0\n2.929408 6.517447 0.000000\n-2.929408 6.517447 0.000000\n0.000000 6.318347 6.529317\nCu Se\n9 5\ndirect\n0.472141 0.144503 0.291090 Cu\n0.855497 0.527859 0.708910 Cu\n0.265761 0.946431 0.085078 Cu\n0.062393 0.611662 0.325941 Cu\n0.388338 0.937607 0.674059 Cu\n0.640369 0.359631 0.500000 Cu\n0.053569 0.734239 0.914922 Cu\n0.866713 0.399586 0.130727 Cu\n0.600414 0.133287 0.869273 Cu\n0.994256 0.208712 0.593010 Se\n0.414779 0.585221 0.000000 Se\n0.791288 0.005744 0.406990 Se\n0.194365 0.417881 0.788084 Se\n0.582119 0.805635 0.211916 Se\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Cu",
"Se"
],
"chemical_system": "Cu-Se",
"density": 6.438607991231629,
"density_atomic": 0.056152993635222165,
"volume": 249.31885361172357,
"volume_molar": 10.72452307551167,
"formula_full": "Cu9 Se5",
"formula_reduced": "Cu9Se5",
"formula_anonymous": "A5B9",
"energy": -57.1089301,
"energy_per_atom": -4.079209292857143,
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"energy_uncorrected": -54.7489301,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.042000Z",
"spacegroup": 5
},
{
"id": "mp-758413",
"created_at": "2022-09-04T14:39:08.871232Z",
"structure_string": "Na16 Cd8 O16\n1.0\n5.399508 7.691926 0.000000\n-5.399508 7.691926 0.000000\n0.000000 7.657204 7.699962\nNa Cd O\n16 8 16\ndirect\n0.037997 0.241951 0.472011 Na\n0.453645 0.268200 0.258344 Na\n0.026922 0.777857 0.701216 Na\n0.729390 0.457638 0.518788 Na\n0.222143 0.973078 0.298784 Na\n0.542362 0.270610 0.481212 Na\n0.758049 0.962003 0.527989 Na\n0.731800 0.546355 0.741656 Na\n0.513093 0.219619 0.981220 Na\n0.224931 0.510806 0.473772 Na\n0.285045 0.990953 0.704610 Na\n0.984063 0.270447 0.223024 Na\n0.009047 0.714955 0.295390 Na\n0.729553 0.015937 0.776976 Na\n0.489194 0.775069 0.526228 Na\n0.780381 0.486907 0.018780 Na\n0.232753 0.045506 0.984585 Cd\n0.268434 0.465494 0.749197 Cd\n0.767765 0.039376 0.213936 Cd\n0.478832 0.723957 0.001044 Cd\n0.276043 0.521168 0.998956 Cd\n0.960624 0.232235 0.786064 Cd\n0.534506 0.731566 0.250804 Cd\n0.954494 0.767247 0.015415 Cd\n0.963482 0.459231 0.544538 O\n0.000570 0.997769 0.761908 O\n0.729475 0.270525 0.000000 O\n0.783177 0.216823 0.500000 O\n0.253805 0.257567 0.209266 O\n0.241476 0.247494 0.734294 O\n0.540769 0.036518 0.455462 O\n0.002231 0.999430 0.238092 O\n0.457672 0.955065 0.039976 O\n0.500377 0.514299 0.242223 O\n0.485701 0.499623 0.757777 O\n0.752506 0.758524 0.265706 O\n0.742433 0.746195 0.790734 O\n0.287891 0.712109 0.500000 O\n0.222438 0.777562 0.000000 O\n0.044935 0.542328 0.960024 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Na",
"Cd",
"O"
],
"chemical_system": "Cd-Na-O",
"density": 3.9543385219051683,
"density_atomic": 0.06253917204593899,
"volume": 639.5991294962693,
"volume_molar": 9.629389969500004,
"formula_full": "Na16 Cd8 O16",
"formula_reduced": "Na2CdO2",
"formula_anonymous": "AB2C2",
"energy": -165.95452763999998,
"energy_per_atom": -4.148863190999999,
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"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.621000Z",
"spacegroup": 5
},
{
"id": "mp-680676",
"created_at": "2022-09-04T14:39:08.828819Z",
"structure_string": "K2 Dy4 Cu4 S9\n1.0\n3.950739 0.000000 0.000000\n-1.970599 6.887161 0.000000\n-1.943387 -1.510514 14.988219\nK Dy Cu S\n2 4 4 9\ndirect\n0.743609 0.709074 0.767937 K\n0.259263 0.283363 0.229236 K\n0.400307 0.743136 0.055100 Dy\n0.603177 0.253554 0.945209 Dy\n0.628072 0.861917 0.396078 Dy\n0.367697 0.139349 0.604806 Dy\n0.986947 0.735982 0.229174 Cu\n0.021565 0.261874 0.772265 Cu\n0.884320 0.321920 0.461128 Cu\n0.108225 0.680336 0.539338 Cu\n0.283270 0.150429 0.424699 S\n0.710825 0.850310 0.576428 S\n0.431901 0.079343 0.778361 S\n0.983194 0.592569 0.374062 S\n0.199669 0.495484 0.896836 S\n0.801490 0.502108 0.103831 S\n0.571200 0.920517 0.221979 S\n0.013291 0.409090 0.626913 S\n0.000858 0.997208 0.999591 S\n",
"nsites": 19,
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"elements": [
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"Dy",
"Cu",
"S"
],
"chemical_system": "Cu-Dy-K-S",
"density": 5.175046879160387,
"density_atomic": 0.046589172388047086,
"volume": 407.82007977618935,
"volume_molar": 12.926052237719166,
"formula_full": "K2 Dy4 Cu4 S9",
"formula_reduced": "K2Dy4Cu4S9",
"formula_anonymous": "A2B4C4D9",
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"updated_at": "2021-11-28T01:34:33.117000Z",
"spacegroup": 5
},
{
"id": "mp-1234144",
"created_at": "2022-09-04T14:39:09.320239Z",
"structure_string": "Ca1 Si6 O12\n1.0\n5.756732 0.000000 2.026517\n2.513685 6.660741 2.049208\n0.635748 -0.245089 7.383872\nCa Si O\n1 6 12\ndirect\n0.495326 0.250000 0.750000 Ca\n0.375791 0.316039 0.305521 Si\n0.997351 0.183961 0.194479 Si\n0.624387 0.696665 0.680235 Si\n0.001286 0.803335 0.819765 Si\n0.995661 0.250000 0.750000 Si\n0.999912 0.750000 0.250000 Si\n0.740699 0.439900 0.728273 O\n0.908872 0.060100 0.771727 O\n0.246501 0.559090 0.276198 O\n0.081789 0.940910 0.223802 O\n0.258157 0.254323 0.561319 O\n0.073800 0.245677 0.938681 O\n0.319710 0.719691 0.727016 O\n0.766416 0.780309 0.772984 O\n0.678653 0.270973 0.292150 O\n0.241777 0.229027 0.207850 O\n0.927641 0.752517 0.061112 O\n0.741270 0.747483 0.438888 O\n",
"nsites": 19,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.4084388709090367,
"density_atomic": 0.06879339605150207,
"volume": 276.18930145236146,
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"formula_full": "Ca1 Si6 O12",
"formula_reduced": "Ca(SiO2)6",
"formula_anonymous": "AB6C12",
"energy": -149.38597099,
"energy_per_atom": -7.862419525789474,
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"updated_at": "2021-11-28T01:34:35.129000Z",
"spacegroup": 5
},
{
"id": "mp-760013",
"created_at": "2022-09-04T14:39:09.533198Z",
"structure_string": "Li9 V6 O12 F6\n1.0\n4.359393 2.521825 0.000000\n-4.359393 2.521825 0.000000\n0.000000 0.047999 14.890490\nLi V O F\n9 6 12 6\ndirect\n0.673837 0.326163 0.000000 Li\n0.665483 0.334517 0.500000 Li\n0.330753 0.669247 0.500000 Li\n0.332862 0.667138 0.000000 Li\n0.004555 0.667547 0.141624 Li\n0.668127 0.671107 0.856909 Li\n0.989564 0.010436 0.000000 Li\n0.332453 0.995445 0.858376 Li\n0.328893 0.331873 0.143091 Li\n0.680613 0.004809 0.667318 V\n0.995191 0.319387 0.332682 V\n0.001917 0.668369 0.668201 V\n0.671506 0.678472 0.332899 V\n0.331631 0.998083 0.331799 V\n0.321528 0.328494 0.667101 V\n0.656758 0.001334 0.408233 O\n0.660987 0.331991 0.734858 O\n0.668009 0.339013 0.265142 O\n0.998666 0.343242 0.591767 O\n0.343798 0.674695 0.735511 O\n0.325305 0.656202 0.264489 O\n0.999072 0.657284 0.405861 O\n0.658500 0.658296 0.593941 O\n0.006255 0.001510 0.261909 O\n0.998490 0.993745 0.738091 O\n0.342716 0.000928 0.594139 O\n0.341704 0.341500 0.406059 O\n0.649088 0.984886 0.921940 F\n0.015114 0.350912 0.078060 F\n0.000332 0.691349 0.920592 F\n0.669148 0.647857 0.080472 F\n0.308651 0.999668 0.079408 F\n0.352143 0.330852 0.919528 F\n",
"nsites": 33,
"nelements": 4,
"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.4189618662208936,
"density_atomic": 0.10079383897557015,
"volume": 327.4009635449877,
"volume_molar": 5.974711174022862,
"formula_full": "Li9 V6 O12 F6",
"formula_reduced": "Li3V2(O2F)2",
"formula_anonymous": "A2B2C3D4",
"energy": -230.2405822,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:36.755000Z",
"spacegroup": 5
},
{
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