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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=5",
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"results": [
{
"id": "mp-1237824",
"created_at": "2022-09-04T14:39:17.934108Z",
"structure_string": "Rb4 Mn2 H24 Se4 O28\n1.0\n13.062212 0.000000 0.000000\n0.000000 7.003774 0.000000\n0.000000 2.934921 9.056752\nRb Mn H Se O\n4 2 24 4 28\ndirect\n0.122889 0.681856 0.579240 Rb\n0.622889 0.318144 0.920760 Rb\n0.877111 0.318144 0.420760 Rb\n0.377111 0.681856 0.079240 Rb\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.433638 0.543006 0.703750 H\n0.933638 0.456994 0.796250 H\n0.566362 0.456994 0.296250 H\n0.066362 0.543006 0.203750 H\n0.233994 0.143471 0.117725 H\n0.733994 0.856529 0.382275 H\n0.766006 0.856529 0.882275 H\n0.266006 0.143471 0.617725 H\n0.417354 0.073466 0.245595 H\n0.917354 0.926534 0.254405 H\n0.582646 0.926534 0.754405 H\n0.082646 0.073466 0.745595 H\n0.328394 0.002337 0.369748 H\n0.828394 0.997663 0.130252 H\n0.671606 0.997663 0.630252 H\n0.171606 0.002337 0.869748 H\n0.553092 0.652283 0.346273 H\n0.053092 0.347717 0.153727 H\n0.446908 0.347717 0.653727 H\n0.946908 0.652283 0.846273 H\n0.605249 0.676834 0.564696 H\n0.105249 0.323166 0.935304 H\n0.394751 0.323166 0.435304 H\n0.894751 0.676834 0.064696 H\n0.303532 0.227285 0.985553 Se\n0.803532 0.772715 0.514447 Se\n0.696468 0.772715 0.014447 Se\n0.196468 0.227285 0.485553 Se\n0.257248 0.454903 0.903348 O\n0.757248 0.545097 0.596652 O\n0.742752 0.545097 0.096652 O\n0.242752 0.454903 0.403348 O\n0.418652 0.220083 0.064555 O\n0.918652 0.779917 0.435445 O\n0.581348 0.779917 0.935445 O\n0.081348 0.220083 0.564555 O\n0.451431 0.398299 0.739834 O\n0.951431 0.601701 0.760166 O\n0.548569 0.601701 0.260166 O\n0.048569 0.398299 0.239834 O\n0.290260 0.063238 0.890060 O\n0.790260 0.936762 0.609940 O\n0.709740 0.936762 0.109940 O\n0.209740 0.063238 0.390060 O\n0.436806 0.236413 0.515173 O\n0.936806 0.763587 0.984827 O\n0.563194 0.763587 0.484827 O\n0.063194 0.236413 0.015173 O\n0.401442 0.974838 0.345183 O\n0.901442 0.025162 0.154817 O\n0.598558 0.025162 0.654817 O\n0.098558 0.974838 0.845183 O\n0.427172 0.806784 0.643679 O\n0.927172 0.193216 0.856321 O\n0.572828 0.193216 0.356321 O\n0.072828 0.806784 0.143679 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Rb",
"Mn",
"H",
"Se",
"O"
],
"chemical_system": "H-Mn-O-Rb-Se",
"density": 2.4846530742129267,
"density_atomic": 0.07482907247219664,
"volume": 828.5549713720775,
"volume_molar": 8.047862362903905,
"formula_full": "Rb4 Mn2 H24 Se4 O28",
"formula_reduced": "Rb2MnH12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -326.56989707,
"energy_per_atom": -5.267256404354839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -303.99789707,
"band_gap": 0.7669999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.1219209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.655000Z",
"spacegroup": 14
},
{
"id": "mp-1073904",
"created_at": "2022-09-04T14:39:17.923160Z",
"structure_string": "Mg12 Si10\n1.0\n5.344139 0.000000 0.000000\n-0.011220 6.286027 0.000000\n-2.638116 -1.346306 13.070759\nMg Si\n12 10\ndirect\n0.319492 0.205136 0.985121 Mg\n0.165786 0.209187 0.511131 Mg\n0.835269 0.633210 0.673442 Mg\n0.126879 0.923618 0.313461 Mg\n0.281400 0.521008 0.192455 Mg\n0.658865 0.913626 0.866430 Mg\n0.708166 0.134830 0.648663 Mg\n0.615134 0.463755 0.427413 Mg\n0.872089 0.201547 0.078682 Mg\n0.670546 0.426754 0.874899 Mg\n0.183847 0.681344 0.953201 Mg\n0.731662 0.722870 0.092900 Mg\n0.625047 0.031751 0.431470 Si\n0.949442 0.792188 0.502986 Si\n0.121810 0.968478 0.797425 Si\n0.652278 0.084870 0.255971 Si\n0.111440 0.531746 0.386474 Si\n0.367322 0.466194 0.679764 Si\n0.121534 0.353634 0.797582 Si\n0.780735 0.452931 0.240161 Si\n0.287905 0.936717 0.132498 Si\n0.313191 0.840935 0.654283 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.165116015068232,
"density_atomic": 0.050103479384382074,
"volume": 439.0912621301445,
"volume_molar": 12.019406304699036,
"formula_full": "Mg12 Si10",
"formula_reduced": "Mg6Si5",
"formula_anonymous": "A5B6",
"energy": -71.46097324,
"energy_per_atom": -3.2482260563636363,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -72.17097324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.615000Z",
"spacegroup": 1
},
{
"id": "mp-759732",
"created_at": "2022-09-04T14:39:18.022002Z",
"structure_string": "Li15 Mn8 P8 O32 F8\n1.0\n5.155638 0.000000 0.000000\n-0.102405 12.994772 0.000000\n-0.064753 -6.423042 11.648216\nLi Mn P O F\n15 8 8 32 8\ndirect\n0.279362 0.178146 0.359573 Li\n0.780798 0.089598 0.413269 Li\n0.278150 0.415084 0.594037 Li\n0.788319 0.318091 0.631095 Li\n0.298802 0.675262 0.839785 Li\n0.203398 0.178330 0.854444 Li\n0.781302 0.827087 0.154695 Li\n0.229434 0.672876 0.092350 Li\n0.768175 0.329497 0.916158 Li\n0.272093 0.169859 0.078288 Li\n0.705001 0.323958 0.148396 Li\n0.223940 0.683097 0.370898 Li\n0.730498 0.590070 0.414376 Li\n0.238994 0.911414 0.587077 Li\n0.727073 0.836149 0.669213 Li\n0.245102 0.170267 0.577678 Mn\n0.228247 0.405802 0.074376 Mn\n0.768349 0.831593 0.425077 Mn\n0.272261 0.669742 0.581104 Mn\n0.737782 0.330931 0.420592 Mn\n0.774701 0.607067 0.930396 Mn\n0.269596 0.889989 0.063199 Mn\n0.727493 0.092404 0.923515 Mn\n0.770679 0.077013 0.164346 P\n0.776203 0.582124 0.670308 P\n0.733256 0.082467 0.665182 P\n0.286542 0.423622 0.837737 P\n0.719834 0.581421 0.165976 P\n0.279369 0.919410 0.331117 P\n0.228303 0.416076 0.331788 P\n0.210488 0.919873 0.830628 P\n0.063693 0.054989 0.132993 O\n0.337438 0.342534 0.385218 O\n0.743058 0.149341 0.296590 O\n0.081639 0.583821 0.665868 O\n0.673528 0.453089 0.601254 O\n0.177711 0.047075 0.391794 O\n0.296123 0.853753 0.896260 O\n0.675363 0.633627 0.793904 O\n0.244823 0.353010 0.706058 O\n0.846591 0.149479 0.605011 O\n0.430086 0.075284 0.649901 O\n0.159018 0.545648 0.883746 O\n0.584808 0.440319 0.866743 O\n0.621946 0.958403 0.125495 O\n0.809792 0.148348 0.793958 O\n0.161716 0.354884 0.894434 O\n0.846892 0.647347 0.106811 O\n0.187723 0.858479 0.203226 O\n0.419446 0.573482 0.145774 O\n0.331291 0.045785 0.888532 O\n0.832610 0.455994 0.114723 O\n0.583200 0.918725 0.340207 O\n0.162677 0.850863 0.389193 O\n0.781386 0.648897 0.296348 O\n0.650059 0.144654 0.106172 O\n0.311753 0.357676 0.204201 O\n0.843512 0.955378 0.607567 O\n0.341522 0.543347 0.396981 O\n0.924757 0.420691 0.342223 O\n0.313806 0.852045 0.705759 O\n0.669764 0.654168 0.614406 O\n0.911208 0.929589 0.826588 O\n0.030915 0.279194 0.504059 F\n0.531325 0.224274 0.497658 F\n0.976144 0.774519 0.002080 F\n0.470105 0.726441 0.016383 F\n0.522133 0.270191 0.991128 F\n0.020059 0.228415 0.008789 F\n0.477018 0.773612 0.496636 F\n0.985128 0.722318 0.499662 F\n",
"nsites": 71,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 3.0968078059714528,
"density_atomic": 0.09098040238412951,
"volume": 780.3878433097053,
"volume_molar": 6.619162591273056,
"formula_full": "Li15 Mn8 P8 O32 F8",
"formula_reduced": "Li15Mn8P8(O4F)8",
"formula_anonymous": "A8B8C8D15E32",
"energy": -511.51852433,
"energy_per_atom": -7.204486258169014,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -472.49452433,
"band_gap": 0.2203000000000001,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.161000Z",
"spacegroup": 1
},
{
"id": "mp-1224860",
"created_at": "2022-09-04T14:39:17.924972Z",
"structure_string": "Ga1 Ni6 Ge1\n1.0\n3.570160 0.000000 0.000000\n0.000000 3.570160 0.000000\n0.000000 0.000000 7.141667\nGa Ni Ge\n1 6 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.250891 Ni\n0.500000 0.000000 0.749109 Ni\n0.000000 0.500000 0.250891 Ni\n0.000000 0.500000 0.749109 Ni\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ga",
"Ni",
"Ge"
],
"chemical_system": "Ga-Ge-Ni",
"density": 9.021130971827617,
"density_atomic": 0.08788505546231477,
"volume": 91.02799057150747,
"volume_molar": 6.8522921540196355,
"formula_full": "Ga1 Ni6 Ge1",
"formula_reduced": "GaNi6Ge",
"formula_anonymous": "ABC6",
"energy": -44.649549,
"energy_per_atom": -5.581193625,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.899000Z",
"spacegroup": 123
},
{
"id": "mp-1212515",
"created_at": "2022-09-04T14:39:18.034478Z",
"structure_string": "H8 C12 N8 O12\n1.0\n8.599423 0.000000 0.000000\n0.000000 5.211549 0.000000\n0.000000 4.758569 10.935344\nH C N O\n8 12 8 12\ndirect\n0.360676 0.694958 0.890301 H\n0.639324 0.305042 0.109699 H\n0.860676 0.305042 0.609699 H\n0.139324 0.694958 0.390301 H\n0.803306 0.910067 0.988178 H\n0.196694 0.089933 0.011822 H\n0.303306 0.089933 0.511822 H\n0.696694 0.910067 0.488178 H\n0.366242 0.967064 0.700707 C\n0.633758 0.032936 0.299293 C\n0.866242 0.032936 0.799293 C\n0.133758 0.967064 0.200707 C\n0.231656 0.552634 0.774186 C\n0.768344 0.447366 0.225814 C\n0.731656 0.447366 0.725814 C\n0.268344 0.552634 0.274186 C\n0.209924 0.699267 0.633938 C\n0.790076 0.300733 0.366062 C\n0.709924 0.300733 0.866062 C\n0.290076 0.699267 0.133938 C\n0.294259 0.941226 0.600075 N\n0.705741 0.058774 0.399925 N\n0.794259 0.058774 0.899925 N\n0.205741 0.941226 0.100075 N\n0.325543 0.728117 0.803334 N\n0.674457 0.271883 0.196666 N\n0.825543 0.271883 0.696666 N\n0.174457 0.728117 0.303334 N\n0.946770 0.839970 0.800687 O\n0.053230 0.160030 0.199313 O\n0.446770 0.160030 0.699313 O\n0.553230 0.839970 0.300687 O\n0.176069 0.327247 0.841437 O\n0.823931 0.672753 0.158563 O\n0.676069 0.672753 0.658563 O\n0.323931 0.327247 0.341437 O\n0.133594 0.611976 0.569807 O\n0.866406 0.388024 0.430193 O\n0.633594 0.388024 0.930193 O\n0.366406 0.611976 0.069807 O\n",
"nsites": 40,
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"elements": [
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"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.545867510844175,
"density_atomic": 0.08161902533598309,
"volume": 490.0818140787739,
"volume_molar": 7.378354170746315,
"formula_full": "H8 C12 N8 O12",
"formula_reduced": "H2C3N2O3",
"formula_anonymous": "A2B2C3D3",
"energy": -300.79414331,
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"updated_at": "2021-11-28T01:34:44.259000Z",
"spacegroup": 14
},
{
"id": "mp-1220788",
"created_at": "2022-09-04T14:39:18.037077Z",
"structure_string": "Na6 Cd1 Sn4 S12\n1.0\n5.783448 6.780696 0.000000\n-5.783448 6.780696 0.000000\n0.000000 1.098598 6.565695\nNa Cd Sn S\n6 1 4 12\ndirect\n0.589260 0.908294 0.752476 Na\n0.091706 0.410740 0.247524 Na\n0.908294 0.589260 0.752476 Na\n0.410740 0.091706 0.247524 Na\n0.747410 0.747410 0.247915 Na\n0.252590 0.252590 0.752085 Na\n0.000000 0.000000 0.500000 Cd\n0.338774 0.661226 0.500000 Sn\n0.826089 0.173911 0.000000 Sn\n0.173911 0.826089 0.000000 Sn\n0.661226 0.338774 0.500000 Sn\n0.106896 0.106896 0.112490 S\n0.611740 0.611740 0.605651 S\n0.388260 0.388260 0.394349 S\n0.893104 0.893104 0.887510 S\n0.208407 0.570458 0.853097 S\n0.715676 0.065194 0.360869 S\n0.065194 0.715676 0.360869 S\n0.570458 0.208407 0.853097 S\n0.284324 0.934806 0.639131 S\n0.791593 0.429542 0.146903 S\n0.429542 0.791593 0.146903 S\n0.934806 0.284324 0.639131 S\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Na",
"Cd",
"Sn",
"S"
],
"chemical_system": "Cd-Na-S-Sn",
"density": 3.579219879547883,
"density_atomic": 0.04466383669043436,
"volume": 514.9579996768595,
"volume_molar": 13.483258954530793,
"formula_full": "Na6 Cd1 Sn4 S12",
"formula_reduced": "Na6Cd(SnS3)4",
"formula_anonymous": "AB4C6D12",
"energy": -97.47068765,
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"updated_at": "2021-11-28T01:34:32.621000Z",
"spacegroup": 12
},
{
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