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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10381",
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"results": [
{
"id": "mp-1275988",
"created_at": "2022-09-04T14:40:32.707869Z",
"structure_string": "La2 Mn4 Cd2 O12\n1.0\n2.771084 1.632855 4.511280\n-5.348832 -3.119307 4.340670\n2.754666 -4.835912 -0.012207\nLa Mn Cd O\n2 4 2 12\ndirect\n0.500643 0.749164 0.001242 La\n0.000475 0.249162 0.501426 La\n0.499239 0.999539 0.499541 Mn\n0.000987 0.000078 0.000458 Mn\n0.999157 0.499477 0.999523 Mn\n0.500992 0.500146 0.500522 Mn\n0.500133 0.250891 0.997882 Cd\n0.000044 0.750893 0.498051 Cd\n0.201713 0.542521 0.715235 O\n0.701676 0.042516 0.215163 O\n0.288396 0.458582 0.202414 O\n0.788328 0.958610 0.702305 O\n0.000582 0.750868 0.082916 O\n0.500516 0.250912 0.582773 O\n0.718118 0.530000 0.791116 O\n0.218021 0.030045 0.291007 O\n0.999429 0.248958 0.931625 O\n0.499341 0.748997 0.431470 O\n0.791093 0.469326 0.277714 O\n0.291118 0.969316 0.777621 O\n",
"nsites": 20,
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"elements": [
"La",
"Mn",
"Cd",
"O"
],
"chemical_system": "Cd-La-Mn-O",
"density": 6.512487273121405,
"density_atomic": 0.0857831629836358,
"volume": 233.14598464753797,
"volume_molar": 7.020189685881363,
"formula_full": "La2 Mn4 Cd2 O12",
"formula_reduced": "LaMn2CdO6",
"formula_anonymous": "ABC2D6",
"energy": -153.94723058,
"energy_per_atom": -7.697361529,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:05.883000Z",
"spacegroup": 5
},
{
"id": "mp-1224268",
"created_at": "2022-09-04T14:40:32.874612Z",
"structure_string": "In5 Ag1 Te8\n1.0\n3.246020 -3.224222 6.274295\n-3.246020 3.224222 6.274295\n-6.511884 -6.468018 0.000000\nIn Ag Te\n5 1 8\ndirect\n0.490545 0.490545 0.000000 In\n0.010103 0.010103 0.500000 In\n0.499558 0.499558 0.500000 In\n0.010348 0.489057 0.753084 In\n0.489057 0.010348 0.246916 In\n0.999127 0.999127 0.000000 Ag\n0.619202 0.111915 0.985636 Te\n0.112319 0.618819 0.481433 Te\n0.111915 0.619202 0.014364 Te\n0.618819 0.112319 0.518567 Te\n0.112800 0.153612 0.246211 Te\n0.621065 0.651531 0.751220 Te\n0.153612 0.112800 0.753789 Te\n0.651531 0.621065 0.248780 Te\n",
"nsites": 14,
"nelements": 3,
"elements": [
"In",
"Ag",
"Te"
],
"chemical_system": "Ag-In-Te",
"density": 5.365993601062436,
"density_atomic": 0.026569055025918765,
"volume": 526.9287893883563,
"volume_molar": 22.665995287093402,
"formula_full": "In5 Ag1 Te8",
"formula_reduced": "In5AgTe8",
"formula_anonymous": "AB5C8",
"energy": -49.40118289,
"energy_per_atom": -3.528655920714286,
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"energy_uncorrected": -46.02518289,
"band_gap": 0.1787999999999998,
"is_gap_direct": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.515000Z",
"spacegroup": 5
},
{
"id": "mp-1175270",
"created_at": "2022-09-04T14:40:32.855226Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n4.303733 2.612234 0.000000\n-4.303733 2.612234 0.000000\n0.000000 1.243976 9.677336\nLi Mn Co O\n7 4 1 12\ndirect\n0.921677 0.581551 0.241924 Li\n0.418449 0.078323 0.758076 Li\n0.579172 0.920932 0.245819 Li\n0.079068 0.420828 0.754181 Li\n0.254785 0.253006 0.246333 Li\n0.746994 0.745215 0.753667 Li\n0.667742 0.332258 0.000000 Li\n0.998505 0.001495 0.000000 Mn\n0.500083 0.499917 0.500000 Mn\n0.166668 0.833332 0.500000 Mn\n0.833445 0.166555 0.500000 Mn\n0.336001 0.663999 0.000000 Co\n0.273375 0.936579 0.111174 O\n0.768839 0.435436 0.620430 O\n0.998830 0.309282 0.109228 O\n0.437458 0.770226 0.617781 O\n0.636188 0.665552 0.107541 O\n0.103715 0.103919 0.618119 O\n0.564564 0.231161 0.379570 O\n0.063421 0.726625 0.888826 O\n0.229774 0.562542 0.382219 O\n0.690718 0.001170 0.890772 O\n0.896081 0.896285 0.381881 O\n0.334448 0.363812 0.892459 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9627354572873856,
"density_atomic": 0.11029809912443851,
"volume": 217.59214520028272,
"volume_molar": 5.459877194443587,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.56130589,
"energy_per_atom": -6.898387745416667,
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"energy_uncorrected": -149.00730589,
"band_gap": 0.4274999999999997,
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"updated_at": "2021-11-28T01:34:53.577000Z",
"spacegroup": 5
},
{
"id": "mp-757535",
"created_at": "2022-09-04T14:40:32.998504Z",
"structure_string": "Li35 Ru12 O48\n1.0\n5.959827 8.431819 0.000000\n-5.959827 8.431819 0.000000\n0.000000 4.324762 8.884075\nLi Ru O\n35 12 48\ndirect\n0.900399 0.765830 0.166896 Li\n0.765648 0.900366 0.667635 Li\n0.940295 0.561727 0.000722 Li\n0.560363 0.939541 0.499562 Li\n0.732239 0.593494 0.835203 Li\n0.967006 0.359446 0.837715 Li\n0.473965 0.859214 0.833211 Li\n0.858943 0.473828 0.333007 Li\n0.599128 0.733795 0.332371 Li\n0.359888 0.973424 0.334286 Li\n0.891015 0.272481 0.163899 Li\n0.393694 0.772557 0.166899 Li\n0.772099 0.392190 0.673042 Li\n0.273301 0.893804 0.665953 Li\n0.927252 0.072748 0.000000 Li\n0.193095 0.806905 0.000000 Li\n0.436157 0.563843 0.000000 Li\n0.067991 0.932009 0.500000 Li\n0.806810 0.193190 0.500000 Li\n0.567458 0.432542 0.500000 Li\n0.307713 0.692287 0.500000 Li\n0.727519 0.108985 0.836101 Li\n0.227443 0.606306 0.833101 Li\n0.106196 0.726699 0.334047 Li\n0.607810 0.227901 0.326958 Li\n0.640554 0.032994 0.162285 Li\n0.406506 0.267761 0.164797 Li\n0.140786 0.526035 0.166789 Li\n0.526172 0.141057 0.666993 Li\n0.026576 0.640112 0.665714 Li\n0.266205 0.400872 0.667629 Li\n0.438273 0.059705 0.999278 Li\n0.060459 0.439637 0.500438 Li\n0.234170 0.099601 0.833104 Li\n0.099634 0.234352 0.332365 Li\n0.988132 0.845495 0.833102 Ru\n0.846147 0.986282 0.335867 Ru\n0.678550 0.820822 0.000697 Ru\n0.821146 0.677581 0.500974 Ru\n0.655646 0.510045 0.164477 Ru\n0.510653 0.655445 0.665712 Ru\n0.489955 0.344354 0.835523 Ru\n0.344555 0.489347 0.334288 Ru\n0.179178 0.321450 0.999303 Ru\n0.322419 0.178854 0.499026 Ru\n0.154505 0.011868 0.166898 Ru\n0.013717 0.153853 0.664133 Ru\n0.813314 0.926216 0.993548 O\n0.853148 0.741400 0.840090 O\n0.927350 0.809876 0.496363 O\n0.606626 0.965532 0.843058 O\n0.741621 0.851640 0.341649 O\n0.966571 0.606179 0.343061 O\n0.533285 0.893277 0.157056 O\n0.758437 0.647924 0.160381 O\n0.892550 0.531371 0.658583 O\n0.573925 0.685788 0.006456 O\n0.646714 0.759083 0.659743 O\n0.805178 0.446611 0.010210 O\n0.299892 0.940252 0.009254 O\n0.685962 0.574517 0.505892 O\n0.872059 0.223576 0.819004 O\n0.366279 0.727722 0.823141 O\n0.941324 0.299406 0.507471 O\n0.439546 0.801719 0.507189 O\n0.093734 0.979544 0.825490 O\n0.590011 0.484110 0.822603 O\n0.226889 0.866487 0.323747 O\n0.726563 0.365958 0.323069 O\n0.981220 0.091947 0.327618 O\n0.479392 0.592972 0.327199 O\n0.515890 0.409989 0.177397 O\n0.020456 0.906266 0.174510 O\n0.776424 0.127941 0.180996 O\n0.272278 0.633721 0.176859 O\n0.908053 0.018780 0.672382 O\n0.407028 0.520608 0.672801 O\n0.059748 0.700108 0.990746 O\n0.553389 0.194822 0.989790 O\n0.133513 0.773111 0.676253 O\n0.634042 0.273437 0.676931 O\n0.314212 0.426075 0.993544 O\n0.700594 0.058676 0.492529 O\n0.198281 0.560454 0.492811 O\n0.352076 0.241563 0.839619 O\n0.425483 0.314038 0.494108 O\n0.106723 0.466715 0.842944 O\n0.240917 0.353286 0.340257 O\n0.468629 0.107450 0.341417 O\n0.034468 0.393374 0.156942 O\n0.258600 0.146852 0.159910 O\n0.393821 0.033429 0.656939 O\n0.073784 0.186686 0.006452 O\n0.148360 0.258379 0.658351 O\n0.190124 0.072650 0.503637 O\n",
"nsites": 95,
"nelements": 3,
"elements": [
"Li",
"Ru",
"O"
],
"chemical_system": "Li-O-Ru",
"density": 4.135587137297532,
"density_atomic": 0.10639628515576534,
"volume": 892.8883171148217,
"volume_molar": 5.660104345921026,
"formula_full": "Li35 Ru12 O48",
"formula_reduced": "Li35(RuO4)12",
"formula_anonymous": "A12B35C48",
"energy": -599.30610598,
"energy_per_atom": -6.308485326105263,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:58.409000Z",
"spacegroup": 5
},
{
"id": "mp-777778",
"created_at": "2022-09-04T14:40:33.842227Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n4.150492 -4.212790 0.016954\n-6.209404 -2.106434 4.203816\n-4.150613 0.016928 -4.212586\nLi V O F\n8 4 8 4\ndirect\n0.166956 0.660192 0.663446 Li\n0.666962 0.660187 0.163461 Li\n0.499930 0.006400 0.503588 Li\n0.999945 0.006404 0.003596 Li\n0.347355 0.343601 0.821100 Li\n0.847349 0.343593 0.321104 Li\n0.315961 0.323036 0.342044 Li\n0.815958 0.323035 0.842040 Li\n0.662397 0.673741 0.682794 V\n0.512597 0.993000 0.992214 V\n0.162340 0.673734 0.182756 V\n0.012550 0.992965 0.492157 V\n0.097534 0.833383 0.847569 O\n0.597522 0.833376 0.347576 O\n0.582694 0.833315 0.832784 O\n0.082682 0.833312 0.332767 O\n0.253256 0.512538 0.487137 O\n0.753230 0.512545 0.987124 O\n0.397496 0.154150 0.663540 O\n0.897480 0.154144 0.163510 O\n0.243468 0.502137 0.005042 F\n0.743491 0.502149 0.505051 F\n0.920419 0.164534 0.658789 F\n0.420426 0.164528 0.158810 F\n",
"nsites": 24,
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"elements": [
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"V",
"O",
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],
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"density": 3.4954268216713933,
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"volume": 220.08734520463565,
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"formula_full": "Li8 V4 O8 F4",
"formula_reduced": "Li2VO2F",
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"energy": -162.47683677,
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"spacegroup": 5
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{
"id": "mp-1221999",
"created_at": "2022-09-04T14:40:33.875440Z",
"structure_string": "Mg1 H6 N2 Cl2\n1.0\n0.000000 0.116135 -3.746900\n-4.381961 -4.234924 0.123505\n-4.381961 4.234924 -0.123505\nMg H N Cl\n1 6 2 2\ndirect\n0.000000 0.001257 0.001257 Mg\n0.798326 0.796640 0.393232 H\n0.201674 0.393232 0.796640 H\n0.201285 0.723706 0.334386 H\n0.135011 0.219955 0.599107 H\n0.798715 0.334386 0.723706 H\n0.864989 0.599107 0.219955 H\n0.037522 0.265582 0.750058 N\n0.962478 0.750058 0.265582 N\n0.500000 0.800688 0.800688 Cl\n0.500000 0.205389 0.205389 Cl\n",
"nsites": 11,
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"elements": [
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"H",
"N",
"Cl"
],
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"density": 1.5450061686450511,
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"volume": 138.9387803074811,
"volume_molar": 7.606444473039702,
"formula_full": "Mg1 H6 N2 Cl2",
"formula_reduced": "MgH6(NCl)2",
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"updated_at": "2021-11-28T01:35:05.589000Z",
"spacegroup": 5
},
{
"id": "mp-759134",
"created_at": "2022-09-04T14:40:33.896118Z",
"structure_string": "Li4 V3 Co1 O10\n1.0\n0.072989 -0.073977 4.657559\n-6.648308 0.050977 0.069839\n-0.037867 -6.648521 -0.069832\nLi V Co O\n4 3 1 10\ndirect\n0.033592 0.990665 0.966131 Li\n0.000029 0.481832 0.981789 Li\n0.966423 0.466174 0.490664 Li\n0.999952 0.007691 0.507675 Li\n0.601920 0.747504 0.752005 V\n0.500060 0.746617 0.246650 V\n0.398215 0.252013 0.247451 V\n0.499972 0.245535 0.745492 Co\n0.280940 0.957296 0.246895 O\n0.241137 0.755491 0.771697 O\n0.719015 0.746911 0.457345 O\n0.732859 0.746278 0.040873 O\n0.267174 0.540815 0.246268 O\n0.733704 0.476198 0.745203 O\n0.266275 0.245184 0.976164 O\n0.260459 0.246130 0.518501 O\n0.758719 0.271589 0.255463 O\n0.739514 0.018544 0.746157 O\n",
"nsites": 18,
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"elements": [
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"V",
"Co",
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"chemical_system": "Co-Li-O-V",
"density": 3.2212590741485987,
"density_atomic": 0.08740076165512635,
"volume": 205.9478619994868,
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"formula_full": "Li4 V3 Co1 O10",
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"energy": -131.8069084,
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"spacegroup": 5
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{
"id": "mp-27236",
"created_at": "2022-09-04T14:40:34.004627Z",
"structure_string": "Sb2 I2 F11\n1.0\n4.292864 6.762245 0.000000\n-4.292864 6.762245 0.000000\n0.000000 1.216798 5.449239\nSb I F\n2 2 11\ndirect\n0.348161 0.357305 0.453402 Sb\n0.642695 0.651839 0.546598 Sb\n0.064313 0.074261 0.131390 I\n0.925739 0.935687 0.868610 I\n0.201535 0.571899 0.255850 F\n0.428101 0.798465 0.744150 F\n0.529121 0.278436 0.179832 F\n0.721564 0.470879 0.820168 F\n0.481029 0.518971 0.500000 F\n0.791037 0.777377 0.588845 F\n0.222623 0.208963 0.411155 F\n0.550245 0.816887 0.263998 F\n0.183113 0.449755 0.736002 F\n0.834000 0.487276 0.339309 F\n0.512724 0.166000 0.660691 F\n",
"nsites": 15,
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"elements": [
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"density": 3.7071607196843512,
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"volume": 316.3762567605739,
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"formula_full": "Sb2 I2 F11",
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"energy": -66.27180383,
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"spacegroup": 5
},
{
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