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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10409",
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"results": [
{
"id": "mp-557610",
"created_at": "2022-09-04T14:46:11.960069Z",
"structure_string": "K2 Mn1 F4\n1.0\n-2.125101 2.125101 6.729792\n2.125101 -2.125101 6.729792\n2.125101 2.125101 -6.729792\nK Mn F\n2 1 4\ndirect\n0.353736 0.353736 0.000000 K\n0.646264 0.646264 0.000000 K\n0.000000 0.000000 0.000000 Mn\n0.158897 0.158897 0.000000 F\n0.841103 0.841103 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
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"density": 2.8565447548124703,
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"volume": 121.56842332746642,
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"formula_full": "K2 Mn1 F4",
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{
"id": "mp-1218529",
"created_at": "2022-09-04T14:48:14.196615Z",
"structure_string": "Sr4 Ti2 P4 O18\n1.0\n-6.178995 0.000000 2.966074\n0.013053 0.000000 -7.130241\n-3.082971 -8.006075 -2.082083\nSr Ti P O\n4 2 4 18\ndirect\n0.207015 0.956369 0.086244 Sr\n0.793259 0.042614 0.913756 Sr\n0.626589 0.376567 0.247947 Sr\n0.374536 0.624514 0.752053 Sr\n0.002378 0.984049 0.493824 Ti\n0.996202 0.477873 0.506176 Ti\n0.827162 0.576729 0.845578 P\n0.172740 0.422307 0.154422 P\n0.586817 0.836708 0.325838 P\n0.412655 0.162546 0.674162 P\n0.042828 0.795794 0.413210 O\n0.956039 0.209005 0.586790 O\n0.020070 0.482727 0.272578 O\n0.208769 0.244709 0.271240 O\n0.980009 0.515949 0.728760 O\n0.792648 0.755305 0.727422 O\n0.401854 0.640449 0.047512 O\n0.050357 0.312076 0.047268 O\n0.597625 0.359344 0.952732 O\n0.949366 0.687961 0.952488 O\n0.347947 0.621515 0.445960 O\n0.707779 0.931947 0.445660 O\n0.653439 0.377607 0.554340 O\n0.293907 0.067475 0.554040 O\n0.743475 0.781814 0.214027 O\n0.541934 0.003720 0.214565 O\n0.256500 0.218285 0.785435 O\n0.457502 0.995841 0.785973 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.04320921136298,
"density_atomic": 0.07945077403751842,
"volume": 352.4194740604765,
"volume_molar": 7.579713140561994,
"formula_full": "Sr4 Ti2 P4 O18",
"formula_reduced": "Sr2TiP2O9",
"formula_anonymous": "AB2C2D9",
"energy": -225.22581451,
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"energy_uncorrected": -212.85981451,
"band_gap": 2.8073,
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"updated_at": "2021-11-28T01:38:44.455000Z",
"spacegroup": 9
},
{
"id": "mp-831260",
"created_at": "2022-09-04T14:46:18.141832Z",
"structure_string": "Li4 Mn16 P12 O48\n1.0\n6.590078 0.000000 0.000000\n0.000000 10.166244 0.000000\n0.000000 0.000000 15.969270\nLi Mn P O\n4 16 12 48\ndirect\n0.750000 0.258315 0.211890 Li\n0.750000 0.758315 0.288110 Li\n0.250000 0.741685 0.788110 Li\n0.250000 0.241685 0.711890 Li\n0.999961 0.745193 0.552562 Mn\n0.999961 0.245193 0.947438 Mn\n0.750000 0.427800 0.626343 Mn\n0.750000 0.034887 0.631928 Mn\n0.750000 0.534887 0.868072 Mn\n0.750000 0.927800 0.873657 Mn\n0.500039 0.745193 0.552562 Mn\n0.500039 0.245193 0.947438 Mn\n0.499961 0.254807 0.447438 Mn\n0.499961 0.754807 0.052562 Mn\n0.250000 0.572200 0.373657 Mn\n0.250000 0.465113 0.131928 Mn\n0.250000 0.965113 0.368072 Mn\n0.250000 0.072200 0.126343 Mn\n0.000039 0.754807 0.052562 Mn\n0.000039 0.254807 0.447438 Mn\n0.750000 0.473370 0.063253 P\n0.750000 0.051476 0.056397 P\n0.750000 0.551476 0.443603 P\n0.750000 0.204191 0.774090 P\n0.750000 0.973370 0.436747 P\n0.750000 0.704191 0.725910 P\n0.250000 0.295809 0.274090 P\n0.250000 0.795809 0.225910 P\n0.250000 0.448524 0.556397 P\n0.250000 0.526630 0.936747 P\n0.250000 0.948524 0.943603 P\n0.250000 0.026630 0.563253 P\n0.940026 0.610097 0.402373 O\n0.940026 0.110097 0.097627 O\n0.938775 0.444109 0.114988 O\n0.938775 0.944109 0.385012 O\n0.945742 0.756413 0.682687 O\n0.945742 0.256413 0.817313 O\n0.750000 0.897720 0.053382 O\n0.750000 0.620570 0.029825 O\n0.750000 0.242305 0.680188 O\n0.750000 0.550262 0.729782 O\n0.750000 0.599571 0.538659 O\n0.750000 0.385405 0.980139 O\n0.750000 0.099571 0.961341 O\n0.750000 0.885405 0.519861 O\n0.750000 0.050263 0.770218 O\n0.750000 0.397720 0.446618 O\n0.750000 0.120570 0.470175 O\n0.750000 0.742305 0.819812 O\n0.554258 0.756413 0.682687 O\n0.554258 0.256413 0.817313 O\n0.561225 0.444109 0.114988 O\n0.561225 0.944109 0.385012 O\n0.559974 0.110097 0.097627 O\n0.559974 0.610097 0.402373 O\n0.440026 0.389903 0.597627 O\n0.440026 0.889903 0.902373 O\n0.438775 0.055891 0.614988 O\n0.438775 0.555891 0.885012 O\n0.445742 0.743587 0.182687 O\n0.445742 0.243587 0.317313 O\n0.250000 0.400429 0.461341 O\n0.250000 0.379430 0.970175 O\n0.250000 0.614595 0.019861 O\n0.250000 0.900429 0.038659 O\n0.250000 0.949738 0.229782 O\n0.250000 0.449738 0.270218 O\n0.250000 0.757695 0.319812 O\n0.250000 0.257695 0.180188 O\n0.250000 0.879430 0.529825 O\n0.250000 0.602280 0.553382 O\n0.250000 0.114595 0.480139 O\n0.250000 0.102280 0.946618 O\n0.054258 0.743587 0.182687 O\n0.054258 0.243587 0.317313 O\n0.061225 0.555891 0.885012 O\n0.061225 0.055891 0.614988 O\n0.059974 0.389903 0.597627 O\n0.059974 0.889903 0.902373 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.1762131900055595,
"density_atomic": 0.07477455537385662,
"volume": 1069.8826572758244,
"volume_molar": 8.053729948497317,
"formula_full": "Li4 Mn16 P12 O48",
"formula_reduced": "LiMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -658.5102816200001,
"energy_per_atom": -8.23137852025,
"energy_above_hull": null,
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"band_gap": 2.8075999999999994,
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"updated_at": "2021-11-28T01:37:34.215000Z",
"spacegroup": 62
},
{
"id": "mp-19167",
"created_at": "2022-09-04T14:44:26.855314Z",
"structure_string": "Rb8 Ni4 O8\n1.0\n4.035376 0.015822 6.095505\n-7.674916 -4.004157 3.644127\n0.733918 -8.008315 2.429418\nRb Ni O\n8 4 8\ndirect\n0.687467 0.671867 0.492200 Rb\n0.687467 0.671867 0.992200 Rb\n0.687467 0.171867 0.242200 Rb\n0.687467 0.171867 0.742200 Rb\n0.312533 0.328133 0.507800 Rb\n0.312533 0.328133 0.007800 Rb\n0.312533 0.828133 0.257800 Rb\n0.312533 0.828133 0.757800 Rb\n0.000000 0.500000 0.250000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.750000 Ni\n0.000000 0.000000 0.000000 Ni\n0.742615 0.435654 0.346519 O\n0.742615 0.435654 0.846519 O\n0.742615 0.935654 0.096519 O\n0.742615 0.935654 0.596519 O\n0.257385 0.564346 0.653481 O\n0.257385 0.564346 0.153481 O\n0.257385 0.064346 0.403481 O\n0.257385 0.064346 0.903481 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ni-O-Rb",
"density": 3.6863323328358306,
"density_atomic": 0.04242594289320221,
"volume": 471.4096761584183,
"volume_molar": 14.194477127260056,
"formula_full": "Rb8 Ni4 O8",
"formula_reduced": "Rb2NiO2",
"formula_anonymous": "AB2C2",
"energy": -95.8579341,
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"updated_at": "2021-11-28T01:36:43.680000Z",
"spacegroup": 139
},
{
"id": "mp-1517607",
"created_at": "2022-09-04T14:41:26.728990Z",
"structure_string": "K1 Ca1 Gd1 W1 O6\n1.0\n0.000000 -4.206619 -4.206619\n4.206619 0.000000 -4.206619\n4.206619 -4.206619 0.000000\nK Ca Gd W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 W\n0.731745 0.268255 0.268255 O\n0.268255 0.731745 0.731745 O\n0.731745 0.268255 0.731745 O\n0.268255 0.731745 0.268255 O\n0.731745 0.731745 0.268255 O\n0.268255 0.268255 0.731745 O\n",
"nsites": 10,
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"elements": [
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"Ca",
"Gd",
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"O"
],
"chemical_system": "Ca-Gd-K-O-W",
"density": 5.758247304463145,
"density_atomic": 0.06716924505750901,
"volume": 148.87765958122935,
"volume_molar": 8.965622220175257,
"formula_full": "K1 Ca1 Gd1 W1 O6",
"formula_reduced": "KCaGdWO6",
"formula_anonymous": "ABCDE6",
"energy": -88.20455634,
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"updated_at": "2021-11-28T01:35:20.751000Z",
"spacegroup": 216
},
{
"id": "mp-558302",
"created_at": "2022-09-04T14:39:07.439174Z",
"structure_string": "Bi20 Br4 O28\n1.0\n2.721344 -8.237742 0.000000\n2.721344 8.237742 0.000000\n0.000000 0.000000 23.773791\nBi Br O\n20 4 28\ndirect\n0.385769 0.042590 0.060829 Bi\n0.284150 0.284150 0.201694 Bi\n0.784150 0.784150 0.298306 Bi\n0.985169 0.634300 0.190736 Bi\n0.014831 0.365700 0.809264 Bi\n0.134300 0.485169 0.309264 Bi\n0.514831 0.865700 0.690736 Bi\n0.885769 0.542590 0.439171 Bi\n0.114231 0.457410 0.560829 Bi\n0.634300 0.985169 0.190736 Bi\n0.865700 0.514831 0.690736 Bi\n0.614231 0.957410 0.939171 Bi\n0.215850 0.215850 0.701694 Bi\n0.457410 0.114231 0.560829 Bi\n0.957410 0.614231 0.939171 Bi\n0.042590 0.385769 0.060829 Bi\n0.542590 0.885769 0.439171 Bi\n0.365700 0.014831 0.809264 Bi\n0.715850 0.715850 0.798306 Bi\n0.485169 0.134300 0.309264 Bi\n0.318879 0.318879 0.394784 Br\n0.818879 0.818879 0.105216 Br\n0.681121 0.681121 0.605216 Br\n0.181121 0.181121 0.894784 Br\n0.992840 0.611501 0.850235 O\n0.270115 0.770115 0.250000 O\n0.611501 0.992840 0.850235 O\n0.729885 0.229885 0.750000 O\n0.553977 0.390860 0.746963 O\n0.390860 0.553977 0.746963 O\n0.111501 0.492840 0.649765 O\n0.629930 0.038804 0.049966 O\n0.492840 0.111501 0.649765 O\n0.538804 0.129930 0.450034 O\n0.370070 0.961196 0.950034 O\n0.770115 0.270115 0.250000 O\n0.609140 0.446023 0.253037 O\n0.053977 0.890860 0.753037 O\n0.038804 0.629930 0.049966 O\n0.507160 0.888499 0.350235 O\n0.961196 0.370070 0.950034 O\n0.109140 0.946023 0.246963 O\n0.946023 0.109140 0.246963 O\n0.229885 0.729885 0.750000 O\n0.388499 0.007160 0.149765 O\n0.890860 0.053977 0.753037 O\n0.007160 0.388499 0.149765 O\n0.446023 0.609140 0.253037 O\n0.888499 0.507160 0.350235 O\n0.129930 0.538804 0.450034 O\n0.870070 0.461196 0.549966 O\n0.461196 0.870070 0.549966 O\n",
"nsites": 52,
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"elements": [
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"density": 7.7070669507525364,
"density_atomic": 0.04878465947598044,
"volume": 1065.9088442669702,
"volume_molar": 12.344332879816562,
"formula_full": "Bi20 Br4 O28",
"formula_reduced": "Bi5BrO7",
"formula_anonymous": "AB5C7",
"energy": -307.33548716,
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"updated_at": "2021-11-28T01:34:34.004000Z",
"spacegroup": 64
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{
"id": "mp-554906",
"created_at": "2022-09-04T14:40:26.171997Z",
"structure_string": "Zn8 Bi4 P4 O24\n1.0\n5.340383 0.000000 0.000000\n0.000000 7.922461 0.000000\n0.000000 0.000000 12.144360\nZn Bi P O\n8 4 4 24\ndirect\n0.250000 0.700768 0.908050 Zn\n0.750000 0.200768 0.591950 Zn\n0.750000 0.805107 0.603572 Zn\n0.750000 0.299232 0.091950 Zn\n0.250000 0.799232 0.408050 Zn\n0.250000 0.194893 0.396428 Zn\n0.750000 0.694893 0.103572 Zn\n0.250000 0.305107 0.896428 Zn\n0.750000 0.984460 0.901864 Bi\n0.750000 0.515540 0.401864 Bi\n0.250000 0.484460 0.598136 Bi\n0.250000 0.015540 0.098136 Bi\n0.750000 0.975102 0.301209 P\n0.250000 0.024898 0.698791 P\n0.750000 0.524898 0.801209 P\n0.250000 0.475102 0.198791 P\n0.001686 0.327314 0.493118 O\n0.993229 0.993997 0.373058 O\n0.498314 0.172686 0.993118 O\n0.250000 0.606897 0.291720 O\n0.006771 0.006003 0.626942 O\n0.993229 0.506003 0.873058 O\n0.006771 0.493997 0.126942 O\n0.250000 0.292296 0.244371 O\n0.750000 0.393103 0.708280 O\n0.493229 0.006003 0.626942 O\n0.001686 0.172686 0.993118 O\n0.998314 0.827314 0.006882 O\n0.493229 0.493997 0.126942 O\n0.506771 0.506003 0.873058 O\n0.250000 0.207704 0.744371 O\n0.498314 0.327314 0.493118 O\n0.501686 0.827314 0.006882 O\n0.501686 0.672686 0.506882 O\n0.998314 0.672686 0.506882 O\n0.750000 0.106897 0.208280 O\n0.750000 0.792296 0.255629 O\n0.506771 0.993997 0.373058 O\n0.250000 0.893103 0.791720 O\n0.750000 0.707704 0.755629 O\n",
"nsites": 40,
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"elements": [
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"volume": 513.8154362922604,
"volume_molar": 7.735672205032012,
"formula_full": "Zn8 Bi4 P4 O24",
"formula_reduced": "Zn2BiPO6",
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"energy": -251.28918168,
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"spacegroup": 62
},
{
"id": "mp-1047187",
"created_at": "2022-09-04T14:42:27.580710Z",
"structure_string": "Mg2 Mn1 W1 O6\n1.0\n3.194618 4.554391 0.000000\n-3.194618 4.554391 0.000000\n0.000000 2.911769 4.442515\nMg Mn W O\n2 1 1 6\ndirect\n0.926518 0.658052 0.748066 Mg\n0.341948 0.073482 0.251934 Mg\n0.542932 0.457068 0.500000 Mn\n0.944886 0.055114 0.000000 W\n0.187694 0.306362 0.903898 O\n0.693638 0.812306 0.096102 O\n0.182731 0.892002 0.701619 O\n0.107998 0.817269 0.298381 O\n0.811497 0.372587 0.700310 O\n0.627413 0.188503 0.299690 O\n",
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],
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"volume": 129.27309465614766,
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"formula_full": "Mg2 Mn1 W1 O6",
"formula_reduced": "Mg2MnWO6",
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"energy": -79.53727667999999,
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"spacegroup": 5
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{
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