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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12191",
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"results": [
{
"id": "mp-776420",
"created_at": "2022-09-04T14:48:05.700240Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n-5.231615 0.000000 0.000000\n2.592940 4.884479 0.000000\n-0.235122 -0.691844 -12.854992\nLi V O F\n3 6 3 15\ndirect\n0.595069 0.229047 0.106838 Li\n0.605273 0.221410 0.582119 Li\n0.292902 0.571457 0.922386 Li\n0.642983 0.317586 0.341958 V\n0.012376 0.004476 0.494355 V\n0.695166 0.352426 0.828821 V\n0.016149 0.020615 0.002538 V\n0.326194 0.638773 0.166063 V\n0.317353 0.660256 0.673518 V\n0.397851 0.194500 0.454473 O\n0.082250 0.539436 0.791782 O\n0.278443 0.331443 0.080153 O\n0.267512 0.172253 0.878549 F\n0.545928 0.451974 0.697973 F\n0.709511 0.681578 0.914581 F\n0.934834 0.651201 0.423558 F\n0.609261 0.998510 0.758265 F\n0.902956 0.453961 0.208411 F\n0.162450 0.899544 0.622855 F\n0.794768 0.232580 0.966959 F\n0.232718 0.800437 0.035534 F\n0.852854 0.111540 0.376173 F\n0.396015 0.003578 0.232376 F\n0.027555 0.338453 0.581653 F\n0.457347 0.534695 0.287911 F\n0.605979 0.829037 0.557385 F\n0.740727 0.865816 0.116698 F\n",
"nsites": 27,
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"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.333516931416717,
"density_atomic": 0.08219358634243823,
"volume": 328.4927839443763,
"volume_molar": 7.326776976138157,
"formula_full": "Li3 V6 O3 F15",
"formula_reduced": "LiV2OF5",
"formula_anonymous": "ABC2D5",
"energy": -185.76891541,
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"band_gap": 1.2137,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.655000Z",
"spacegroup": 1
},
{
"id": "mp-1011375",
"created_at": "2022-09-04T14:48:05.704072Z",
"structure_string": "Ce1 Se2\n1.0\n-1.918613 1.918613 4.719616\n1.918613 -1.918613 4.719616\n1.918613 1.918613 -4.719616\nCe Se\n1 2\ndirect\n0.500000 0.500000 0.000000 Ce\n0.846455 0.846455 0.000000 Se\n0.153545 0.153545 0.000000 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 7.121580729585028,
"density_atomic": 0.04316977976024919,
"volume": 69.49305779786269,
"volume_molar": 13.94989919671816,
"formula_full": "Ce1 Se2",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -18.24638891,
"energy_per_atom": -6.082129636666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -17.30238891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.814000Z",
"spacegroup": 139
},
{
"id": "mp-1227341",
"created_at": "2022-09-04T14:48:05.718110Z",
"structure_string": "Ca2 Sc1 P3 Pt7\n1.0\n-2.034120 2.034120 13.755513\n2.034120 -2.034120 13.755513\n2.034120 2.034120 -13.755513\nCa Sc P Pt\n2 1 3 7\ndirect\n0.666594 0.666594 0.000000 Ca\n0.333406 0.333406 0.000000 Ca\n0.500000 0.500000 0.000000 Sc\n0.877147 0.877147 0.000000 P\n0.122853 0.122853 0.000000 P\n0.250000 0.750000 0.500000 P\n0.427296 0.927296 0.500000 Pt\n0.925721 0.425721 0.500000 Pt\n0.574279 0.074279 0.500000 Pt\n0.072704 0.572704 0.500000 Pt\n0.793378 0.793378 0.000000 Pt\n0.206622 0.206622 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ca",
"Sc",
"P",
"Pt"
],
"chemical_system": "Ca-P-Pt-Sc",
"density": 11.550757895394833,
"density_atomic": 0.05710227739779463,
"volume": 227.66167292133392,
"volume_molar": 10.546235692225794,
"formula_full": "Ca2 Sc1 P3 Pt7",
"formula_reduced": "Ca2ScP3Pt7",
"formula_anonymous": "AB2C3D7",
"energy": -82.60709429,
"energy_per_atom": -6.354391868461539,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -82.60709429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.308000Z",
"spacegroup": 119
},
{
"id": "mp-676991",
"created_at": "2022-09-04T14:48:05.718612Z",
"structure_string": "Na8 Al8 Si16 H16 O56\n1.0\n6.946853 9.798042 0.000000\n-6.946853 9.798042 0.000000\n0.000000 9.589156 9.850172\nNa Al Si H O\n8 8 16 16 56\ndirect\n0.087446 0.568510 0.677045 Na\n0.074047 0.925953 0.750000 Na\n0.431490 0.912554 0.822955 Na\n0.419638 0.580362 0.250000 Na\n0.580362 0.419638 0.750000 Na\n0.568510 0.087446 0.177045 Na\n0.925953 0.074047 0.250000 Na\n0.912554 0.431490 0.322955 Na\n0.213480 0.024499 0.035195 Al\n0.024499 0.213480 0.535195 Al\n0.274841 0.460396 0.799411 Al\n0.539604 0.725159 0.700589 Al\n0.460396 0.274841 0.299411 Al\n0.725159 0.539604 0.200589 Al\n0.975501 0.786520 0.464805 Al\n0.786520 0.975501 0.964805 Al\n0.081050 0.745854 0.214694 Si\n0.025354 0.275138 0.935825 Si\n0.209147 0.465113 0.257211 Si\n0.465113 0.209147 0.757211 Si\n0.261303 0.597996 0.954481 Si\n0.254146 0.918950 0.285306 Si\n0.597996 0.261303 0.454481 Si\n0.275138 0.025354 0.435825 Si\n0.724862 0.974646 0.564175 Si\n0.402004 0.738697 0.545519 Si\n0.745854 0.081050 0.714694 Si\n0.738697 0.402004 0.045519 Si\n0.534887 0.790853 0.242789 Si\n0.790853 0.534887 0.742789 Si\n0.974646 0.724862 0.064175 Si\n0.918950 0.254146 0.785306 Si\n0.050504 0.213600 0.262952 H\n0.354272 0.757114 0.059692 H\n0.213600 0.050504 0.762952 H\n0.330548 0.542521 0.506491 H\n0.108576 0.776554 0.670192 H\n0.457479 0.669452 0.993509 H\n0.242886 0.645728 0.440308 H\n0.223446 0.891424 0.829808 H\n0.776554 0.108576 0.170192 H\n0.757114 0.354272 0.559692 H\n0.542521 0.330548 0.006491 H\n0.891424 0.223446 0.329808 H\n0.669452 0.457479 0.493509 H\n0.786400 0.949496 0.237048 H\n0.645728 0.242886 0.940308 H\n0.949496 0.786400 0.737048 H\n0.208639 0.012538 0.170710 O\n0.073010 0.126800 0.023409 O\n0.083820 0.360623 0.377074 O\n0.121938 0.397616 0.860340 O\n0.167839 0.606217 0.265833 O\n0.194839 0.860281 0.074984 O\n0.017420 0.282981 0.816128 O\n0.976084 0.261572 0.243921 O\n0.139719 0.805161 0.425016 O\n0.131425 0.706584 0.953160 O\n0.012538 0.208639 0.670710 O\n0.360623 0.083820 0.877074 O\n0.230955 0.502968 0.112283 O\n0.272679 0.549427 0.474094 O\n0.450573 0.727321 0.025906 O\n0.261572 0.976084 0.743921 O\n0.278751 0.503251 0.898811 O\n0.502968 0.230955 0.612283 O\n0.393227 0.692865 0.861706 O\n0.126800 0.073010 0.523409 O\n0.393783 0.832161 0.234167 O\n0.346213 0.408899 0.267102 O\n0.717019 0.982580 0.683872 O\n0.602384 0.878062 0.639660 O\n0.503251 0.278751 0.398811 O\n0.293416 0.868575 0.546840 O\n0.307135 0.606773 0.638294 O\n0.408899 0.346213 0.767102 O\n0.591101 0.653787 0.232898 O\n0.692865 0.393227 0.361706 O\n0.706584 0.131425 0.453160 O\n0.496749 0.721249 0.601189 O\n0.397616 0.121938 0.360340 O\n0.282981 0.017420 0.316128 O\n0.653787 0.591101 0.732898 O\n0.606217 0.167839 0.765833 O\n0.873200 0.926990 0.476591 O\n0.606773 0.307135 0.138294 O\n0.497032 0.769045 0.387717 O\n0.721249 0.496749 0.101189 O\n0.738428 0.023916 0.256079 O\n0.549427 0.272679 0.974094 O\n0.727321 0.450573 0.525906 O\n0.769045 0.497032 0.887717 O\n0.639377 0.916180 0.122926 O\n0.987462 0.791361 0.329290 O\n0.868575 0.293416 0.046840 O\n0.860281 0.194839 0.574984 O\n0.023916 0.738428 0.756079 O\n0.982580 0.717019 0.183872 O\n0.805161 0.139719 0.925016 O\n0.832161 0.393783 0.734167 O\n0.878062 0.602384 0.139660 O\n0.916180 0.639377 0.622926 O\n0.926990 0.873200 0.976591 O\n0.791361 0.987462 0.829290 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Na-O-Si",
"density": 2.1810439930717105,
"density_atomic": 0.07755898623216038,
"volume": 1340.9148965497393,
"volume_molar": 7.764594475195548,
"formula_full": "Na8 Al8 Si16 H16 O56",
"formula_reduced": "NaAlSi2H2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -741.69901493,
"energy_per_atom": -7.131721297403846,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -703.22701493,
"band_gap": 5.2234,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.862000Z",
"spacegroup": 15
},
{
"id": "mp-1099704",
"created_at": "2022-09-04T14:48:05.722489Z",
"structure_string": "La28 Sm4 Mn28 Fe4 O80\n1.0\n-0.000779 0.002265 11.407891\n11.854325 0.002326 -0.000630\n-5.923710 15.759674 -5.700065\nLa Sm Mn Fe O\n28 4 28 4 80\ndirect\n0.296010 0.062468 0.110162 La\n0.298773 0.064526 0.611133 La\n0.298750 0.564976 0.611877 La\n0.798659 0.064940 0.611709 La\n0.802608 0.565477 0.109530 La\n0.798949 0.565047 0.612118 La\n0.187042 0.433726 0.387788 La\n0.183872 0.436572 0.891145 La\n0.186127 0.934495 0.386530 La\n0.188094 0.934600 0.888864 La\n0.686791 0.435256 0.387734 La\n0.686244 0.934685 0.387585 La\n0.686704 0.936895 0.891005 La\n0.047151 0.294248 0.111232 La\n0.048859 0.297646 0.612219 La\n0.048424 0.796613 0.611407 La\n0.548867 0.294670 0.110549 La\n0.548802 0.298537 0.613602 La\n0.550057 0.796849 0.111067 La\n0.548896 0.796320 0.611682 La\n0.436996 0.202754 0.387667 La\n0.440334 0.205748 0.888896 La\n0.435832 0.702047 0.386142 La\n0.438544 0.704108 0.889546 La\n0.935250 0.202129 0.386542 La\n0.934845 0.205067 0.889777 La\n0.935933 0.702895 0.387117 La\n0.934054 0.704062 0.890259 La\n0.292336 0.566320 0.109985 Sm\n0.797340 0.066262 0.109850 Sm\n0.689884 0.434469 0.891398 Sm\n0.046708 0.794104 0.110386 Sm\n0.001282 0.000044 0.499497 Mn\n0.001405 0.499860 0.499663 Mn\n0.501120 0.999747 0.499504 Mn\n0.503112 0.502084 0.001595 Mn\n0.501389 0.499906 0.499812 Mn\n0.252603 0.250851 0.001292 Mn\n0.250945 0.249475 0.499362 Mn\n0.251521 0.750052 0.001149 Mn\n0.251452 0.749643 0.499517 Mn\n0.752390 0.250134 0.000952 Mn\n0.751236 0.250201 0.500124 Mn\n0.750852 0.749709 0.499402 Mn\n0.103829 0.096155 0.247271 Mn\n0.108726 0.100589 0.751161 Mn\n0.109096 0.598764 0.248964 Mn\n0.107948 0.598964 0.751095 Mn\n0.608214 0.098274 0.248514 Mn\n0.608417 0.100551 0.750610 Mn\n0.604085 0.598593 0.246441 Mn\n0.608487 0.598866 0.752425 Mn\n0.357218 0.400998 0.247705 Mn\n0.359919 0.401326 0.751972 Mn\n0.354740 0.897467 0.247179 Mn\n0.358357 0.901697 0.750688 Mn\n0.856931 0.400162 0.248841 Mn\n0.856141 0.401253 0.751514 Mn\n0.858259 0.901067 0.247309 Mn\n0.857977 0.901468 0.751379 Mn\n0.003010 0.998594 0.001666 Fe\n0.002969 0.501408 0.001652 Fe\n0.504011 0.999936 0.000299 Fe\n0.754495 0.751793 0.000846 Fe\n0.109531 0.116304 0.472933 O\n0.110211 0.115272 0.976668 O\n0.109495 0.617112 0.473633 O\n0.110202 0.618921 0.979947 O\n0.609660 0.116195 0.472920 O\n0.609593 0.118899 0.975671 O\n0.609877 0.617490 0.474682 O\n0.615595 0.619494 0.974189 O\n0.135448 0.386075 0.026301 O\n0.136140 0.383213 0.525906 O\n0.132056 0.880114 0.028442 O\n0.135690 0.882750 0.524594 O\n0.636029 0.383423 0.023898 O\n0.635498 0.382923 0.525920 O\n0.639710 0.889249 0.025823 O\n0.636321 0.883492 0.525669 O\n0.359604 0.106650 0.473694 O\n0.363906 0.106504 0.975734 O\n0.360067 0.606986 0.474067 O\n0.359165 0.605477 0.973172 O\n0.860135 0.107597 0.474338 O\n0.861517 0.105964 0.977628 O\n0.860070 0.607371 0.474036 O\n0.859602 0.604590 0.974096 O\n0.384979 0.399488 0.030596 O\n0.385424 0.391585 0.524387 O\n0.387719 0.891541 0.025504 O\n0.386529 0.892456 0.526157 O\n0.885833 0.391013 0.021762 O\n0.885967 0.392817 0.525704 O\n0.888266 0.892979 0.029656 O\n0.885264 0.891632 0.524203 O\n0.104489 0.121859 0.140694 O\n0.104320 0.121411 0.641121 O\n0.106937 0.623087 0.140766 O\n0.104161 0.621311 0.641484 O\n0.612866 0.121166 0.141342 O\n0.604118 0.122389 0.640915 O\n0.612795 0.623570 0.140778 O\n0.604835 0.620127 0.642471 O\n0.462774 0.379411 0.357760 O\n0.474306 0.379899 0.859219 O\n0.460473 0.878141 0.357981 O\n0.461058 0.879400 0.859995 O\n0.962659 0.378308 0.358532 O\n0.962336 0.379533 0.860253 O\n0.962904 0.878490 0.357039 O\n0.962129 0.879238 0.860850 O\n0.356155 0.266568 0.140944 O\n0.355012 0.270288 0.641551 O\n0.358176 0.764929 0.140435 O\n0.354322 0.770064 0.641296 O\n0.853913 0.268014 0.140234 O\n0.853180 0.270628 0.641804 O\n0.861913 0.769761 0.140324 O\n0.854713 0.770367 0.641590 O\n0.211110 0.227343 0.356994 O\n0.216471 0.231577 0.860546 O\n0.214336 0.730315 0.358492 O\n0.212481 0.730597 0.860143 O\n0.712778 0.230266 0.358349 O\n0.713956 0.231964 0.859862 O\n0.709829 0.728624 0.357423 O\n0.711917 0.732373 0.860868 O\n0.422738 0.066427 0.249110 O\n0.422996 0.070056 0.750562 O\n0.415521 0.569204 0.243724 O\n0.421948 0.569351 0.750082 O\n0.915870 0.069852 0.244433 O\n0.923069 0.069819 0.750848 O\n0.924384 0.567892 0.249376 O\n0.921982 0.568802 0.750973 O\n0.172837 0.430457 0.249729 O\n0.173673 0.430954 0.751430 O\n0.166051 0.925171 0.244031 O\n0.172479 0.931639 0.750368 O\n0.671498 0.431734 0.249251 O\n0.672505 0.431392 0.756377 O\n0.673797 0.930514 0.249560 O\n0.672258 0.931994 0.750263 O\n",
"nsites": 144,
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"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.867988877316113,
"density_atomic": 0.06755692200792025,
"volume": 2131.5358325993257,
"volume_molar": 8.91417279090065,
"formula_full": "La28 Sm4 Mn28 Fe4 O80",
"formula_reduced": "La7SmMn7FeO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1261.3592584,
"energy_per_atom": -8.759439294444444,
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"updated_at": "2021-11-28T01:38:28.983000Z",
"spacegroup": 1
},
{
"id": "mp-989541",
"created_at": "2022-09-04T14:48:05.728742Z",
"structure_string": "Rb2 Na1 Sb1 F6\n1.0\n0.000000 4.531817 4.531817\n4.531817 0.000000 4.531817\n4.531817 4.531817 0.000000\nRb Na Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.756298 0.243702 0.243702 F\n0.243702 0.243702 0.756298 F\n0.243702 0.756298 0.756298 F\n0.243702 0.756298 0.243702 F\n0.756298 0.243702 0.756298 F\n0.756298 0.756298 0.243702 F\n",
"nsites": 10,
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"elements": [
"Rb",
"Na",
"Sb",
"F"
],
"chemical_system": "F-Na-Rb-Sb",
"density": 3.833035942786944,
"density_atomic": 0.053722091429067684,
"volume": 186.14316259826865,
"volume_molar": 11.209803266783412,
"formula_full": "Rb2 Na1 Sb1 F6",
"formula_reduced": "Rb2NaSbF6",
"formula_anonymous": "ABC2D6",
"energy": -47.74754245,
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"band_gap": 4.124899999999999,
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"updated_at": "2021-11-28T01:38:25.126000Z",
"spacegroup": 225
},
{
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