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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=53",
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"results": [
{
"id": "mp-569970",
"created_at": "2022-09-04T14:45:18.358060Z",
"structure_string": "Zr2 Hg6 Se4 Br12\n1.0\n7.793283 0.000000 0.000000\n0.000000 7.187285 0.000000\n0.000000 0.484507 13.887218\nZr Hg Se Br\n2 6 4 12\ndirect\n0.000000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.199859 0.007114 0.238602 Hg\n0.800141 0.992886 0.761398 Hg\n0.300141 0.007114 0.738602 Hg\n0.699859 0.992886 0.261398 Hg\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.541903 0.162208 0.831909 Se\n0.958097 0.162208 0.331909 Se\n0.458097 0.837792 0.168091 Se\n0.041903 0.837792 0.668091 Se\n0.202425 0.369078 0.563687 Br\n0.050187 0.356441 0.829305 Br\n0.449813 0.356441 0.329305 Br\n0.702425 0.630922 0.936313 Br\n0.297575 0.369078 0.063687 Br\n0.146510 0.817977 0.938780 Br\n0.550187 0.643559 0.670695 Br\n0.853490 0.182023 0.061220 Br\n0.797575 0.630922 0.436313 Br\n0.646510 0.182023 0.561220 Br\n0.949813 0.643559 0.170695 Br\n0.353490 0.817977 0.438780 Br\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Se",
"Br"
],
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"density": 5.679897820314794,
"density_atomic": 0.030853943152648527,
"volume": 777.8584371294475,
"volume_molar": 19.518220832279763,
"formula_full": "Zr2 Hg6 Se4 Br12",
"formula_reduced": "ZrHg3(SeBr3)2",
"formula_anonymous": "AB2C3D6",
"energy": -79.87506149999999,
"energy_per_atom": -3.3281275624999993,
"energy_above_hull": null,
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"band_gap": 1.9368,
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"updated_at": "2021-11-28T01:37:00Z",
"spacegroup": 14
},
{
"id": "mp-554183",
"created_at": "2022-09-04T14:41:53.249584Z",
"structure_string": "Zr2 Hg6 S4 Cl12\n1.0\n7.544576 0.000000 0.000000\n0.000000 6.784090 0.000000\n0.000000 0.341387 13.279956\nZr Hg S Cl\n2 6 4 12\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.794725 0.991566 0.759524 Hg\n0.205275 0.008434 0.240476 Hg\n0.294725 0.008434 0.740476 Hg\n0.705275 0.991566 0.259524 Hg\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.960958 0.152608 0.332007 S\n0.460958 0.847392 0.167993 S\n0.539042 0.152608 0.832007 S\n0.039042 0.847392 0.667993 S\n0.950559 0.647516 0.167268 Cl\n0.287000 0.366947 0.063768 Cl\n0.713000 0.633053 0.936232 Cl\n0.549441 0.647516 0.667268 Cl\n0.787000 0.633053 0.436232 Cl\n0.853172 0.186549 0.059417 Cl\n0.450559 0.352484 0.332732 Cl\n0.049441 0.352484 0.832732 Cl\n0.146828 0.813451 0.940583 Cl\n0.213000 0.366947 0.563768 Cl\n0.646828 0.186549 0.559417 Cl\n0.353172 0.813451 0.440583 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Zr",
"Hg",
"S",
"Cl"
],
"chemical_system": "Cl-Hg-S-Zr",
"density": 4.738675899448305,
"density_atomic": 0.03530922351355259,
"volume": 679.7090848171209,
"volume_molar": 17.055432435914504,
"formula_full": "Zr2 Hg6 S4 Cl12",
"formula_reduced": "ZrHg3(SCl3)2",
"formula_anonymous": "AB2C3D6",
"energy": -90.69609351,
"energy_per_atom": -3.77900389625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -81.31609351,
"band_gap": 2.5687,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.912000Z",
"spacegroup": 14
},
{
"id": "mp-1207395",
"created_at": "2022-09-04T14:42:00.268125Z",
"structure_string": "Zr2 Hg6 S4 Br12\n1.0\n7.664032 0.000000 0.000000\n0.000000 7.143609 0.000000\n0.000000 0.353280 13.674626\nZr Hg S Br\n2 6 4 12\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.704698 0.492156 0.259398 Hg\n0.295302 0.507844 0.740602 Hg\n0.204698 0.507844 0.240602 Hg\n0.795302 0.492156 0.759398 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.960914 0.637539 0.331808 S\n0.039086 0.362461 0.668192 S\n0.460914 0.362461 0.168192 S\n0.539086 0.637539 0.831808 S\n0.449162 0.851698 0.327621 Br\n0.550838 0.148302 0.672379 Br\n0.949162 0.148302 0.172379 Br\n0.050838 0.851698 0.827621 Br\n0.298903 0.865768 0.065872 Br\n0.701097 0.134232 0.934128 Br\n0.798903 0.134232 0.434128 Br\n0.201097 0.865768 0.565872 Br\n0.850383 0.679916 0.060469 Br\n0.149617 0.320084 0.939531 Br\n0.350383 0.320084 0.439531 Br\n0.649617 0.679916 0.560469 Br\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Zr",
"Hg",
"S",
"Br"
],
"chemical_system": "Br-Hg-S-Zr",
"density": 5.485290467188817,
"density_atomic": 0.03205684662235137,
"volume": 748.670019940957,
"volume_molar": 18.785817678651874,
"formula_full": "Zr2 Hg6 S4 Br12",
"formula_reduced": "ZrHg3(SBr3)2",
"formula_anonymous": "AB2C3D6",
"energy": -81.71340824,
"energy_per_atom": -3.4047253433333338,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.29340824,
"band_gap": 1.8586,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.974000Z",
"spacegroup": 14
},
{
"id": "mp-1188042",
"created_at": "2022-09-04T14:42:58.187716Z",
"structure_string": "Zr2 Hg6\n1.0\n3.227215 -5.589700 0.000000\n3.227215 5.589700 0.000000\n0.000000 0.000000 4.880334\nZr Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n0.169087 0.338173 0.250000 Hg\n0.661827 0.830913 0.250000 Hg\n0.169087 0.830913 0.250000 Hg\n0.830913 0.661827 0.750000 Hg\n0.338173 0.169087 0.750000 Hg\n0.830913 0.169087 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Hg"
],
"chemical_system": "Hg-Zr",
"density": 13.071114752110695,
"density_atomic": 0.04543536766813318,
"volume": 176.07428773182193,
"volume_molar": 13.25430181172216,
"formula_full": "Zr2 Hg6",
"formula_reduced": "ZrHg3",
"formula_anonymous": "AB3",
"energy": -19.25482608,
"energy_per_atom": -2.40685326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.25482608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.080000Z",
"spacegroup": 194
},
{
"id": "mp-1608",
"created_at": "2022-09-04T14:42:46.238197Z",
"structure_string": "Zr1 Hg3\n1.0\n4.459485 0.000000 0.000000\n0.000000 4.459485 0.000000\n0.000000 0.000000 4.459485\nZr Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"Hg"
],
"chemical_system": "Hg-Zr",
"density": 12.975510383240808,
"density_atomic": 0.04510304561812733,
"volume": 88.68580702657391,
"volume_molar": 13.351960333205628,
"formula_full": "Zr1 Hg3",
"formula_reduced": "ZrHg3",
"formula_anonymous": "AB3",
"energy": -9.72332533,
"energy_per_atom": -2.4308313325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.72332533,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0038662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.666000Z",
"spacegroup": 221
},
{
"id": "mp-2510",
"created_at": "2022-09-04T14:46:18.081316Z",
"structure_string": "Zr1 Hg1\n1.0\n3.168859 0.000000 0.000000\n0.000000 3.168859 0.000000\n0.000000 0.000000 4.313163\nZr Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Hg-Zr",
"density": 11.18802734558798,
"density_atomic": 0.046177274239853905,
"volume": 43.311348123572735,
"volume_molar": 13.041351745275845,
"formula_full": "Zr1 Hg1",
"formula_reduced": "ZrHg",
"formula_anonymous": "AB",
"energy": -9.1907815,
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"energy_uncorrected": -9.1907815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.031989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.518000Z",
"spacegroup": 123
},
{
"id": "mp-1024958",
"created_at": "2022-09-04T14:45:15.991758Z",
"structure_string": "Zr2 H2 Cl2\n1.0\n1.679594 -2.909143 0.000000\n1.679594 2.909143 0.000000\n0.000000 0.000000 9.997075\nZr H Cl\n2 2 2\ndirect\n0.333333 0.666667 0.649130 Zr\n0.666667 0.333333 0.350870 Zr\n0.333333 0.666667 0.443908 H\n0.666667 0.333333 0.556092 H\n0.333333 0.666667 0.174204 Cl\n0.666667 0.333333 0.825796 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"H",
"Cl"
],
"chemical_system": "Cl-H-Zr",
"density": 4.3405667543924285,
"density_atomic": 0.061415631276861955,
"volume": 97.69499841094154,
"volume_molar": 9.805550532977769,
"formula_full": "Zr2 H2 Cl2",
"formula_reduced": "ZrHCl",
"formula_anonymous": "ABC",
"energy": -35.30869561,
"energy_per_atom": -5.884782601666667,
"energy_above_hull": null,
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"energy_uncorrected": -33.72269561,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.275000Z",
"spacegroup": 164
},
{
"id": "mp-1206023",
"created_at": "2022-09-04T14:46:30.472477Z",
"structure_string": "Zr2 H2 Br2\n1.0\n1.725488 -2.988632 0.000000\n1.725488 2.988632 0.000000\n0.000000 0.000000 10.228425\nZr H Br\n2 2 2\ndirect\n0.333333 0.666667 0.643992 Zr\n0.666667 0.333333 0.356008 Zr\n0.333333 0.666667 0.441630 H\n0.666667 0.333333 0.558370 H\n0.333333 0.666667 0.168813 Br\n0.666667 0.333333 0.831187 Br\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Br-H-Zr",
"density": 5.419104206522699,
"density_atomic": 0.05687587671011462,
"volume": 105.49287935517624,
"volume_molar": 10.588216144242821,
"formula_full": "Zr2 H2 Br2",
"formula_reduced": "ZrHBr",
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"updated_at": "2021-11-28T01:37:35.626000Z",
"spacegroup": 164
},
{
"id": "mp-1203953",
"created_at": "2022-09-04T14:42:13.166160Z",
"structure_string": "Zr4 H36 N12 F28\n1.0\n-5.652734 0.000000 0.450263\n0.101636 0.000000 -10.927252\n0.000000 -11.024654 0.000000\nZr H N F\n4 36 12 28\ndirect\n0.054667 0.626639 0.792979 Zr\n0.945333 0.373361 0.292979 Zr\n0.004713 0.861710 0.593151 Zr\n0.995287 0.138290 0.093151 Zr\n0.003863 0.798118 0.309314 H\n0.996137 0.201882 0.809314 H\n0.738826 0.751024 0.221720 H\n0.261174 0.248976 0.721720 H\n0.953519 0.652183 0.265643 H\n0.046481 0.347817 0.765643 H\n0.067688 0.857845 0.105391 H\n0.932312 0.142155 0.605391 H\n0.000486 0.712021 0.060121 H\n0.999514 0.287979 0.560121 H\n0.257103 0.751199 0.152168 H\n0.742897 0.248801 0.652168 H\n0.501971 0.440528 0.846360 H\n0.498029 0.559472 0.346360 H\n0.752889 0.422074 0.932226 H\n0.247111 0.577926 0.432226 H\n0.502801 0.316453 0.942095 H\n0.497199 0.683547 0.442095 H\n0.282608 0.457857 0.025657 H\n0.717392 0.542143 0.525657 H\n0.541675 0.462649 0.110766 H\n0.458325 0.537351 0.610766 H\n0.490970 0.571618 0.001558 H\n0.509030 0.428382 0.501557 H\n0.566403 0.010290 0.265969 H\n0.433597 0.989710 0.765969 H\n0.420581 0.923375 0.379059 H\n0.579419 0.076625 0.879059 H\n0.700057 0.001560 0.406478 H\n0.299943 0.998440 0.906478 H\n0.535426 0.187306 0.404411 H\n0.464574 0.812694 0.904411 H\n0.276472 0.115645 0.345991 H\n0.723528 0.884355 0.845991 H\n0.359296 0.081685 0.491346 H\n0.640704 0.918315 0.991346 H\n0.932477 0.741950 0.239285 N\n0.067523 0.258050 0.739285 N\n0.073128 0.766215 0.131588 N\n0.926872 0.233785 0.631588 N\n0.564927 0.408695 0.929339 N\n0.435073 0.591305 0.429339 N\n0.465650 0.478676 0.024763 N\n0.534350 0.521324 0.524763 N\n0.535883 0.002203 0.359288 N\n0.464117 0.997797 0.859288 N\n0.418943 0.105552 0.403274 N\n0.581057 0.894448 0.903274 N\n0.780040 0.728674 0.705677 F\n0.219960 0.271326 0.205677 F\n0.162723 0.822428 0.772907 F\n0.837277 0.177572 0.272907 F\n0.152516 0.682183 0.605115 F\n0.847484 0.317817 0.105115 F\n0.831159 0.667920 0.934513 F\n0.168841 0.332080 0.434513 F\n0.312523 0.681893 0.928004 F\n0.687477 0.318107 0.428004 F\n0.860797 0.488773 0.702161 F\n0.139203 0.511227 0.202161 F\n0.346129 0.525798 0.743726 F\n0.653871 0.474202 0.243726 F\n0.033740 0.466278 0.911645 F\n0.966260 0.533722 0.411645 F\n0.841818 0.974816 0.708806 F\n0.158182 0.025184 0.208806 F\n0.308612 0.987826 0.614793 F\n0.691388 0.012174 0.114793 F\n0.734840 0.792563 0.479203 F\n0.265160 0.207437 0.979203 F\n0.195529 0.837601 0.427869 F\n0.804471 0.162399 0.927869 F\n0.928972 0.020516 0.487474 F\n0.071028 0.979484 0.987474 F\n0.498867 0.751339 0.202187 F\n0.501133 0.248661 0.702187 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zr",
"H",
"N",
"F"
],
"chemical_system": "F-H-N-Zr",
"density": 2.6872595424007866,
"density_atomic": 0.11756482107190201,
"volume": 680.4756667053696,
"volume_molar": 5.122400310818225,
"formula_full": "Zr4 H36 N12 F28",
"formula_reduced": "ZrH9N3F7",
"formula_anonymous": "AB3C7D9",
"energy": -450.9608718,
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"updated_at": "2021-11-28T01:35:39.523000Z",
"spacegroup": 4
},
{
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