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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=10116",
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"results": [
{
"id": "mp-510357",
"created_at": "2022-09-04T14:48:23.014393Z",
"structure_string": "La8 B8 Br10\n1.0\n2.162302 9.224625 0.000000\n-2.162302 9.224625 0.000000\n0.000000 8.730729 17.598536\nLa B Br\n8 8 10\ndirect\n0.609574 0.609574 0.727086 La\n0.390426 0.390426 0.272914 La\n0.994365 0.994365 0.628656 La\n0.005635 0.005635 0.371344 La\n0.314673 0.314673 0.801659 La\n0.685327 0.685327 0.198341 La\n0.930569 0.930569 0.909991 La\n0.069431 0.069431 0.090009 La\n0.145747 0.775579 0.769682 B\n0.224421 0.854253 0.230318 B\n0.854253 0.224421 0.230318 B\n0.775579 0.145747 0.769682 B\n0.448610 0.448610 0.823284 B\n0.551390 0.551390 0.176716 B\n0.472662 0.472662 0.715453 B\n0.527338 0.527338 0.284547 B\n0.172510 0.172510 0.600639 Br\n0.827490 0.827490 0.399361 Br\n0.125713 0.125713 0.831331 Br\n0.874287 0.874287 0.168669 Br\n0.743424 0.743424 0.926989 Br\n0.256576 0.256576 0.073011 Br\n0.806231 0.806231 0.688820 Br\n0.193769 0.193769 0.311180 Br\n0.500000 0.500000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 26,
"nelements": 3,
"elements": [
"La",
"B",
"Br"
],
"chemical_system": "B-Br-La",
"density": 4.722869184830848,
"density_atomic": 0.03703409541562297,
"volume": 702.0557599209459,
"volume_molar": 16.261071567741165,
"formula_full": "La8 B8 Br10",
"formula_reduced": "La4B4Br5",
"formula_anonymous": "A4B4C5",
"energy": -149.68851101,
"energy_per_atom": -5.757250423461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -144.34851101,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.2240882,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:54.691000Z",
"spacegroup": 12
},
{
"id": "mp-866664",
"created_at": "2022-09-04T14:46:56.392653Z",
"structure_string": "K8 Zr6 B1 Br20\n1.0\n0.000000 8.261195 8.261195\n8.261195 0.000000 8.261195\n8.261195 8.261195 0.000000\nK Zr B Br\n8 6 1 20\ndirect\n0.080904 0.639699 0.639699 K\n0.639699 0.080904 0.639699 K\n0.639699 0.639699 0.080904 K\n0.639699 0.639699 0.639699 K\n0.360301 0.919096 0.360301 K\n0.919096 0.360301 0.360301 K\n0.360301 0.360301 0.919096 K\n0.360301 0.360301 0.360301 K\n0.859029 0.859029 0.140971 Zr\n0.859029 0.140971 0.859029 Zr\n0.140971 0.140971 0.859029 Zr\n0.140971 0.859029 0.140971 Zr\n0.140971 0.859029 0.859029 Zr\n0.859029 0.140971 0.140971 Zr\n0.000000 0.000000 0.000000 B\n0.670888 0.329112 0.000000 Br\n0.000000 0.670888 0.000000 Br\n0.000000 0.000000 0.670888 Br\n0.670888 0.000000 0.329112 Br\n0.329112 0.670888 0.000000 Br\n0.329112 0.000000 0.670888 Br\n0.000000 0.000000 0.329112 Br\n0.000000 0.329112 0.000000 Br\n0.000000 0.670888 0.329112 Br\n0.670888 0.000000 0.000000 Br\n0.000000 0.329112 0.670888 Br\n0.329112 0.000000 0.000000 Br\n0.682459 0.682459 0.317541 Br\n0.682459 0.317541 0.682459 Br\n0.317541 0.317541 0.682459 Br\n0.317541 0.682459 0.317541 Br\n0.317541 0.682459 0.682459 Br\n0.682459 0.317541 0.317541 Br\n0.750000 0.750000 0.750000 Br\n0.250000 0.250000 0.250000 Br\n",
"nsites": 35,
"nelements": 4,
"elements": [
"K",
"Zr",
"B",
"Br"
],
"chemical_system": "B-Br-K-Zr",
"density": 3.635928509308382,
"density_atomic": 0.031039122015595336,
"volume": 1127.6092146683322,
"volume_molar": 19.401775465730722,
"formula_full": "K8 Zr6 B1 Br20",
"formula_reduced": "K8Zr6BBr20",
"formula_anonymous": "AB6C8D20",
"energy": -165.35520229,
"energy_per_atom": -4.724434351142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.67520229,
"band_gap": 0.0552999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0011267,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.681000Z",
"spacegroup": 225
},
{
"id": "mp-23612",
"created_at": "2022-09-04T14:45:24.547575Z",
"structure_string": "K3 B6 Br1 O10\n1.0\n4.220851 -5.107944 0.000000\n4.220851 5.107944 0.000000\n-1.960624 0.000000 6.329505\nK B Br O\n3 6 1 10\ndirect\n0.929961 0.929961 0.471832 K\n0.929961 0.471832 0.929961 K\n0.471832 0.929961 0.929961 K\n0.358822 0.358822 0.621178 B\n0.358822 0.621178 0.358822 B\n0.621178 0.358822 0.358822 B\n0.478318 0.031209 0.478318 B\n0.478318 0.478318 0.031209 B\n0.031209 0.478318 0.478318 B\n0.994648 0.994648 0.994648 Br\n0.825826 0.486760 0.486760 O\n0.443215 0.443215 0.443215 O\n0.486760 0.825826 0.486760 O\n0.486760 0.486760 0.825826 O\n0.135113 0.366261 0.600012 O\n0.600012 0.135113 0.366261 O\n0.366261 0.600012 0.135113 O\n0.366261 0.135113 0.600012 O\n0.600012 0.366261 0.135113 O\n0.135113 0.600012 0.366261 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"B",
"Br",
"O"
],
"chemical_system": "B-Br-K-O",
"density": 2.5678891276830296,
"density_atomic": 0.07327977108562292,
"volume": 272.9266167689201,
"volume_molar": 8.218012516665064,
"formula_full": "K3 B6 Br1 O10",
"formula_reduced": "K3B6BrO10",
"formula_anonymous": "AB3C6D10",
"energy": -149.29711387,
"energy_per_atom": -7.4648556935000006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.89311387,
"band_gap": 5.212000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.016000Z",
"spacegroup": 160
},
{
"id": "mp-567433",
"created_at": "2022-09-04T14:44:12.498799Z",
"structure_string": "B4 P4 I12 Br12\n1.0\n7.964903 0.000000 0.000000\n0.000000 11.999793 0.000000\n0.000000 0.000000 13.639436\nB P I Br\n4 4 12 12\ndirect\n0.249864 0.750000 0.105614 B\n0.749864 0.250000 0.394386 B\n0.750136 0.250000 0.894386 B\n0.250136 0.750000 0.605614 B\n0.500853 0.750000 0.140353 P\n0.000853 0.250000 0.359647 P\n0.499147 0.250000 0.859647 P\n0.999147 0.750000 0.640353 P\n0.177902 0.250000 0.505116 I\n0.322098 0.250000 0.005116 I\n0.080088 0.412976 0.263683 I\n0.419912 0.087024 0.763683 I\n0.580088 0.912976 0.236317 I\n0.419912 0.412976 0.763683 I\n0.822098 0.750000 0.494884 I\n0.919912 0.912976 0.736317 I\n0.580088 0.587024 0.236317 I\n0.677902 0.750000 0.994884 I\n0.080088 0.087024 0.263683 I\n0.919912 0.587024 0.736317 I\n0.282787 0.610235 0.529100 Br\n0.717213 0.110235 0.470900 Br\n0.634454 0.250000 0.264437 Br\n0.782787 0.110235 0.970900 Br\n0.365546 0.750000 0.735563 Br\n0.217213 0.889765 0.029100 Br\n0.782787 0.389765 0.970900 Br\n0.282787 0.889765 0.529100 Br\n0.865546 0.250000 0.764437 Br\n0.134454 0.750000 0.235563 Br\n0.717213 0.389765 0.470900 Br\n0.217213 0.610235 0.029100 Br\n",
"nsites": 32,
"nelements": 4,
"elements": [
"B",
"P",
"I",
"Br"
],
"chemical_system": "B-Br-I-P",
"density": 3.374071476394194,
"density_atomic": 0.024547050747711813,
"volume": 1303.61892876206,
"volume_molar": 24.533052145017308,
"formula_full": "B4 P4 I12 Br12",
"formula_reduced": "BP(IBr)3",
"formula_anonymous": "ABC3D3",
"energy": -107.44756238,
"energy_per_atom": -3.357736324375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.49156238,
"band_gap": 1.9991,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.532000Z",
"spacegroup": 62
},
{
"id": "mp-24796",
"created_at": "2022-09-04T14:42:46.751414Z",
"structure_string": "Rb3 B12 H12 Br1\n1.0\n4.904879 -5.178812 0.000000\n4.904879 5.178812 0.000000\n-0.563166 0.000000 7.110610\nRb B H Br\n3 12 12 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.119973 0.841999 0.119973 B\n0.880027 0.158001 0.880027 B\n0.158001 0.880027 0.880027 B\n0.880027 0.880027 0.158001 B\n0.058112 0.058112 0.229516 B\n0.229516 0.058112 0.058112 B\n0.058112 0.229516 0.058112 B\n0.941888 0.770484 0.941888 B\n0.941888 0.941888 0.770484 B\n0.770484 0.941888 0.941888 B\n0.119973 0.119973 0.841999 B\n0.841999 0.119973 0.119973 B\n0.793690 0.793690 0.269396 H\n0.269396 0.793690 0.793690 H\n0.793690 0.269396 0.793690 H\n0.206310 0.730604 0.206310 H\n0.900510 0.900510 0.607353 H\n0.607353 0.900510 0.900510 H\n0.900510 0.607353 0.900510 H\n0.099490 0.392647 0.099490 H\n0.099490 0.099490 0.392647 H\n0.392647 0.099490 0.099490 H\n0.206310 0.206310 0.730604 H\n0.730604 0.206310 0.206310 H\n0.500000 0.500000 0.500000 Br\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"B",
"H",
"Br"
],
"chemical_system": "B-Br-H-Rb",
"density": 2.197880337581062,
"density_atomic": 0.07751089161561318,
"volume": 361.23955506608957,
"volume_molar": 7.7694123167420095,
"formula_full": "Rb3 B12 H12 Br1",
"formula_reduced": "Rb3B12H12Br",
"formula_anonymous": "AB3C12D12",
"energy": -139.27509005,
"energy_per_atom": -4.974110358928571,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -138.74109005,
"band_gap": 4.7451,
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"is_magnetic": false,
"total_magnetization": 0.0002294,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.343000Z",
"spacegroup": 166
},
{
"id": "mp-634464",
"created_at": "2022-09-04T14:43:22.886768Z",
"structure_string": "K3 B12 H12 Br1\n1.0\n7.600197 4.315610 0.000000\n-7.600197 4.315610 0.000000\n0.000000 0.372615 8.415656\nK B H Br\n3 12 12 1\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.500000 K\n0.180036 0.180036 0.390873 B\n0.914788 0.793954 0.436157 B\n0.793954 0.914788 0.436157 B\n0.819964 0.819964 0.609127 B\n0.085212 0.206046 0.563843 B\n0.206046 0.085212 0.563843 B\n0.941116 0.137465 0.402640 B\n0.137465 0.941116 0.402640 B\n0.837970 0.837970 0.795578 B\n0.058884 0.862535 0.597360 B\n0.862535 0.058884 0.597360 B\n0.162030 0.162030 0.204422 B\n0.186323 0.186323 0.677169 H\n0.833330 0.489507 0.090991 H\n0.489507 0.833330 0.090991 H\n0.813677 0.813677 0.322831 H\n0.166670 0.510493 0.909009 H\n0.510493 0.166670 0.909009 H\n0.846620 0.411128 0.091681 H\n0.411128 0.846620 0.091681 H\n0.020828 0.020828 0.334627 H\n0.153380 0.588872 0.908319 H\n0.588872 0.153380 0.908319 H\n0.979172 0.979172 0.665373 H\n0.000000 0.000000 0.000000 Br\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"Br"
],
"chemical_system": "B-Br-H-K",
"density": 1.0197584739722274,
"density_atomic": 0.0507192730839849,
"volume": 552.058385253973,
"volume_molar": 11.873476084777622,
"formula_full": "K3 B12 H12 Br1",
"formula_reduced": "K3B12H12Br",
"formula_anonymous": "AB3C12D12",
"energy": -110.00745554,
"energy_per_atom": -3.928837697857143,
"energy_above_hull": null,
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"energy_uncorrected": -109.47345554,
"band_gap": 0.6967000000000001,
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"total_magnetization": 0.0034896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.322000Z",
"spacegroup": 12
},
{
"id": "mp-510549",
"created_at": "2022-09-04T14:41:19.353522Z",
"structure_string": "K3 B12 H12 Br1\n1.0\n4.732290 -5.098454 0.000000\n4.732290 5.098454 0.000000\n-0.760661 0.000000 6.914492\nK B H Br\n3 12 12 1\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.763173 0.937049 0.937049 B\n0.937049 0.937049 0.763173 B\n0.937049 0.763173 0.937049 B\n0.062951 0.236827 0.062951 B\n0.236827 0.062951 0.062951 B\n0.062951 0.062951 0.236827 B\n0.840651 0.122806 0.122806 B\n0.122806 0.122806 0.840651 B\n0.122806 0.840651 0.122806 B\n0.877194 0.159349 0.877194 B\n0.159349 0.877194 0.877194 B\n0.877194 0.877194 0.159349 B\n0.404882 0.108479 0.108479 H\n0.108479 0.108479 0.404882 H\n0.108479 0.404882 0.108479 H\n0.891521 0.595118 0.891521 H\n0.595118 0.891521 0.891521 H\n0.891521 0.891521 0.595118 H\n0.728771 0.211502 0.211502 H\n0.211502 0.211502 0.728771 H\n0.211502 0.728771 0.211502 H\n0.788498 0.271229 0.788498 H\n0.271229 0.788498 0.788498 H\n0.788498 0.788498 0.271229 H\n0.500000 0.500000 0.500000 Br\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"Br"
],
"chemical_system": "B-Br-H-K",
"density": 1.6872607483963264,
"density_atomic": 0.08391853644369192,
"volume": 333.6569152250121,
"volume_molar": 7.1761746751157505,
"formula_full": "K3 B12 H12 Br1",
"formula_reduced": "K3B12H12Br",
"formula_anonymous": "AB3C12D12",
"energy": -139.35777736999998,
"energy_per_atom": -4.977063477499999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -138.82377737,
"band_gap": 4.7872,
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"total_magnetization": 0.0004535,
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"updated_at": "2021-11-28T01:35:16.531000Z",
"spacegroup": 166
},
{
"id": "mp-1180984",
"created_at": "2022-09-04T14:43:13.204197Z",
"structure_string": "K3 B12 H12 Br1\n1.0\n7.035162 4.304591 3.630406\n-5.483064 6.347049 6.295010\n-3.193663 -7.279918 3.636943\nK B H Br\n3 12 12 1\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.840888 0.591362 0.000000 B\n0.080489 0.557048 0.888059 B\n0.192430 0.557048 0.111941 B\n0.159112 0.408638 0.000000 B\n0.919511 0.442952 0.111941 B\n0.807570 0.442952 0.888059 B\n0.044940 0.577172 0.189500 B\n0.855439 0.577172 0.810500 B\n0.005068 0.332750 0.000000 B\n0.955060 0.422828 0.810500 B\n0.144561 0.422828 0.189500 B\n0.994932 0.667250 0.000000 B\n0.750497 0.385027 0.000000 H\n0.160601 0.898499 0.657433 H\n0.503168 0.898500 0.342567 H\n0.249503 0.614973 0.000000 H\n0.839399 0.101501 0.342567 H\n0.496832 0.101500 0.657433 H\n0.163598 0.891253 0.572450 H\n0.591148 0.891253 0.427550 H\n0.010374 0.781381 0.000000 H\n0.836402 0.108747 0.427550 H\n0.408852 0.108747 0.572450 H\n0.989626 0.218619 0.000000 H\n0.000000 0.000000 0.000000 Br\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"Br"
],
"chemical_system": "B-Br-H-K",
"density": 0.8012588418761337,
"density_atomic": 0.03985185418834763,
"volume": 702.6021892900276,
"volume_molar": 15.111318864959681,
"formula_full": "K3 B12 H12 Br1",
"formula_reduced": "K3B12H12Br",
"formula_anonymous": "AB3C12D12",
"energy": -116.31529846,
"energy_per_atom": -4.154117802142857,
"energy_above_hull": null,
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"energy_uncorrected": -115.78129846000002,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.146000Z",
"spacegroup": 12
},
{
"id": "mp-30977",
"created_at": "2022-09-04T14:44:31.314353Z",
"structure_string": "B40 H48 Br8\n1.0\n7.591485 0.000000 0.000000\n0.000000 12.225570 0.000000\n0.000000 4.895109 12.879108\nB H Br\n40 48 8\ndirect\n0.924299 0.313745 0.210399 B\n0.424299 0.186255 0.789601 B\n0.075701 0.686255 0.789601 B\n0.575701 0.813745 0.210399 B\n0.727662 0.347601 0.264861 B\n0.227662 0.152399 0.735139 B\n0.272338 0.652399 0.735139 B\n0.772338 0.847601 0.264861 B\n0.800336 0.394940 0.366268 B\n0.300336 0.105060 0.633732 B\n0.199664 0.605060 0.633732 B\n0.699664 0.894940 0.366268 B\n0.986673 0.512562 0.334535 B\n0.486673 0.987438 0.665465 B\n0.013327 0.487438 0.665465 B\n0.513327 0.012562 0.334535 B\n0.068558 0.565346 0.205215 B\n0.568558 0.934654 0.794785 B\n0.931442 0.434654 0.794785 B\n0.431442 0.065346 0.205215 B\n0.114217 0.437147 0.176220 B\n0.614217 0.062853 0.823780 B\n0.885783 0.562853 0.823780 B\n0.385783 0.937147 0.176220 B\n0.395990 0.813213 0.290676 B\n0.391356 0.231171 0.652886 B\n0.108644 0.731171 0.652886 B\n0.608644 0.768829 0.347114 B\n0.024442 0.361825 0.390218 B\n0.524442 0.138175 0.609782 B\n0.975558 0.638175 0.609782 B\n0.475558 0.861825 0.390218 B\n0.175834 0.449874 0.296720 B\n0.675834 0.050126 0.703280 B\n0.824166 0.550126 0.703280 B\n0.324166 0.949874 0.296720 B\n0.104010 0.313213 0.290676 B\n0.604010 0.186787 0.709324 B\n0.895990 0.686787 0.709324 B\n0.891356 0.268829 0.347114 B\n0.802950 0.396168 0.170269 H\n0.302950 0.103832 0.829731 H\n0.197050 0.603832 0.829731 H\n0.697050 0.896168 0.170269 H\n0.582483 0.320195 0.250291 H\n0.082483 0.179805 0.749709 H\n0.417517 0.679805 0.749709 H\n0.917517 0.820195 0.250291 H\n0.717715 0.451466 0.276988 H\n0.217715 0.048534 0.723012 H\n0.282285 0.548534 0.723012 H\n0.782285 0.951466 0.276988 H\n0.696733 0.394287 0.431419 H\n0.196733 0.105713 0.568581 H\n0.303267 0.605713 0.568581 H\n0.803267 0.894287 0.431419 H\n0.989005 0.575995 0.383119 H\n0.489005 0.924005 0.616881 H\n0.010995 0.424005 0.616881 H\n0.510995 0.075995 0.383119 H\n0.910465 0.575243 0.245036 H\n0.410465 0.924757 0.754964 H\n0.089535 0.424757 0.754964 H\n0.288354 0.739671 0.297819 H\n0.117794 0.661324 0.155581 H\n0.617794 0.838676 0.844419 H\n0.882206 0.338676 0.844419 H\n0.382206 0.161324 0.155581 H\n0.995529 0.521313 0.137110 H\n0.495529 0.978687 0.862890 H\n0.004471 0.478687 0.862890 H\n0.504471 0.021313 0.137110 H\n0.865898 0.169698 0.401268 H\n0.365898 0.330302 0.598732 H\n0.134102 0.830302 0.598732 H\n0.634102 0.669698 0.401268 H\n0.066371 0.328200 0.479447 H\n0.566371 0.171800 0.520553 H\n0.933629 0.671800 0.520553 H\n0.433629 0.828200 0.479447 H\n0.324177 0.461279 0.319811 H\n0.824177 0.038721 0.680189 H\n0.675823 0.538721 0.680189 H\n0.175823 0.961279 0.319811 H\n0.211646 0.239671 0.297819 H\n0.711646 0.260329 0.702181 H\n0.788354 0.760329 0.702181 H\n0.589535 0.075243 0.245036 H\n0.916407 0.214073 0.126605 Br\n0.416407 0.285927 0.873395 Br\n0.083593 0.785927 0.873395 Br\n0.583593 0.714073 0.126605 Br\n0.272961 0.446380 0.061640 Br\n0.772961 0.053620 0.938360 Br\n0.727039 0.553620 0.938360 Br\n0.227039 0.946380 0.061640 Br\n",
"nsites": 96,
"nelements": 3,
"elements": [
"B",
"H",
"Br"
],
"chemical_system": "B-Br-H",
"density": 1.55598740647625,
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"volume": 1195.3129920499819,
"volume_molar": 7.4982740524809905,
"formula_full": "B40 H48 Br8",
"formula_reduced": "B5H6Br",
"formula_anonymous": "AB5C6",
"energy": -469.18829989000005,
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"updated_at": "2021-11-28T01:36:42.052000Z",
"spacegroup": 14
},
{
"id": "mp-1197561",
"created_at": "2022-09-04T14:41:25.016905Z",
"structure_string": "B40 H52 Br4\n1.0\n7.812423 0.000000 0.000000\n0.000000 11.509398 0.000000\n0.000000 5.436937 11.547580\nB H Br\n40 52 4\ndirect\n0.847032 0.184094 0.142477 B\n0.347032 0.315906 0.857523 B\n0.152968 0.815906 0.857523 B\n0.652968 0.684094 0.142477 B\n0.972506 0.105838 0.269566 B\n0.472506 0.394162 0.730434 B\n0.027494 0.894162 0.730434 B\n0.527494 0.605838 0.269566 B\n0.760652 0.154107 0.280336 B\n0.260652 0.345893 0.719664 B\n0.239348 0.845893 0.719664 B\n0.739348 0.654107 0.280336 B\n0.622694 0.164385 0.166342 B\n0.122694 0.335615 0.833658 B\n0.377306 0.835615 0.833658 B\n0.877306 0.664385 0.166342 B\n0.968754 0.050430 0.157872 B\n0.468754 0.449570 0.842128 B\n0.031246 0.949570 0.842128 B\n0.531246 0.550430 0.157872 B\n0.980001 0.943326 0.308197 B\n0.480001 0.556674 0.691803 B\n0.019999 0.056674 0.691803 B\n0.519999 0.443326 0.308197 B\n0.827677 0.001294 0.378549 B\n0.327677 0.498706 0.621451 B\n0.172323 0.998706 0.621451 B\n0.672323 0.501294 0.378549 B\n0.595958 0.041391 0.310363 B\n0.095958 0.458609 0.689637 B\n0.404042 0.958609 0.689637 B\n0.904042 0.541391 0.310363 B\n0.558498 0.013434 0.185483 B\n0.058498 0.486566 0.814517 B\n0.441502 0.986566 0.814517 B\n0.941502 0.513434 0.185483 B\n0.735437 0.086787 0.091268 B\n0.235437 0.413213 0.908732 B\n0.264563 0.913213 0.908732 B\n0.764563 0.586787 0.091268 B\n0.900693 0.283018 0.070094 H\n0.400693 0.216982 0.929906 H\n0.099307 0.716982 0.929906 H\n0.599307 0.783018 0.070094 H\n0.091319 0.158966 0.288576 H\n0.591319 0.341034 0.711424 H\n0.908681 0.841034 0.711424 H\n0.408681 0.658966 0.288576 H\n0.743538 0.227671 0.323363 H\n0.243538 0.272329 0.676637 H\n0.256462 0.772329 0.676637 H\n0.756462 0.727671 0.323363 H\n0.528965 0.254204 0.122748 H\n0.028965 0.245796 0.877251 H\n0.471035 0.745796 0.877251 H\n0.971035 0.754204 0.122748 H\n0.086555 0.056774 0.096041 H\n0.586555 0.443226 0.903959 H\n0.913445 0.943226 0.903959 H\n0.413445 0.556774 0.096041 H\n0.840329 0.968613 0.479915 H\n0.340329 0.531387 0.520085 H\n0.159671 0.031387 0.520085 H\n0.659671 0.468613 0.479915 H\n0.480760 0.033069 0.374265 H\n0.980760 0.466931 0.625735 H\n0.519240 0.966931 0.625735 H\n0.019240 0.533069 0.374265 H\n0.428427 0.977483 0.160391 H\n0.928427 0.522517 0.839609 H\n0.571573 0.022517 0.839609 H\n0.071573 0.477483 0.160391 H\n0.722781 0.108139 0.991400 H\n0.222781 0.391861 0.008600 H\n0.277219 0.891861 0.008600 H\n0.777219 0.608139 0.991400 H\n0.929234 0.927914 0.212392 H\n0.429234 0.572086 0.787608 H\n0.070766 0.072086 0.787608 H\n0.570766 0.427914 0.212392 H\n0.829733 0.894657 0.363652 H\n0.329733 0.605343 0.636348 H\n0.170267 0.105343 0.636348 H\n0.670267 0.394657 0.363652 H\n0.587462 0.933315 0.296979 H\n0.087462 0.566685 0.703021 H\n0.412538 0.066685 0.703021 H\n0.912538 0.433315 0.296979 H\n0.686225 0.965025 0.146180 H\n0.186225 0.534975 0.853820 H\n0.313775 0.034975 0.853820 H\n0.813775 0.465025 0.146180 H\n0.155616 0.816822 0.385092 Br\n0.655616 0.683178 0.614908 Br\n0.844384 0.183178 0.614908 Br\n0.344384 0.316822 0.385092 Br\n",
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],
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"formula_full": "B40 H52 Br4",
"formula_reduced": "B10H13Br",
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"spacegroup": 14
},
{
"id": "mp-1212672",
"created_at": "2022-09-04T14:43:10.345250Z",
"structure_string": "Gd12 B4 Br12\n1.0\n-5.698906 5.698906 5.698906\n5.698906 -5.698906 5.698906\n5.698906 5.698906 -5.698906\nGd B Br\n12 4 12\ndirect\n0.460460 0.480230 0.230230 Gd\n0.750000 0.230230 0.269770 Gd\n0.750000 0.019770 0.480230 Gd\n0.230230 0.460460 0.480230 Gd\n0.269770 0.750000 0.230230 Gd\n0.039540 0.269770 0.019770 Gd\n0.019770 0.039540 0.269770 Gd\n0.480230 0.750000 0.019770 Gd\n0.480230 0.230230 0.460460 Gd\n0.019770 0.480230 0.750000 Gd\n0.269770 0.019770 0.039540 Gd\n0.230230 0.269770 0.750000 Gd\n0.250000 0.250000 0.250000 B\n0.500000 0.000000 0.250000 B\n0.000000 0.250000 0.500000 B\n0.250000 0.500000 0.000000 B\n0.250000 0.757912 0.742088 Br\n0.515825 0.507912 0.757912 Br\n0.984175 0.742088 0.992088 Br\n0.742088 0.250000 0.757912 Br\n0.992088 0.984175 0.742088 Br\n0.250000 0.992088 0.507912 Br\n0.757912 0.515825 0.507912 Br\n0.507912 0.250000 0.992088 Br\n0.757912 0.742088 0.250000 Br\n0.742088 0.992088 0.984175 Br\n0.992088 0.507912 0.250000 Br\n0.507912 0.757912 0.515825 Br\n",
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"elements": [
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],
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"density": 6.480014788587577,
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"formula_full": "Gd12 B4 Br12",
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},
{
"id": "mp-1181439",
"created_at": "2022-09-04T14:47:26.481364Z",
"structure_string": "Fe6 B14 Br2 O26\n1.0\n7.578245 -4.359665 0.000000\n7.578245 4.359665 0.000000\n5.070187 0.000000 7.122477\nFe B Br O\n6 14 2 26\ndirect\n0.009535 0.010533 0.460741 Fe\n0.010533 0.460741 0.009535 Fe\n0.460741 0.009535 0.010533 Fe\n0.509535 0.960741 0.510533 Fe\n0.960741 0.510533 0.509535 Fe\n0.510533 0.509535 0.960741 Fe\n0.888125 0.888125 0.888125 B\n0.388125 0.388125 0.388125 B\n0.719701 0.414771 0.415890 B\n0.414771 0.415890 0.719701 B\n0.415890 0.719701 0.414771 B\n0.219701 0.915890 0.914771 B\n0.915890 0.914771 0.219701 B\n0.914771 0.219701 0.915890 B\n0.734668 0.239251 0.242640 B\n0.239251 0.242640 0.734668 B\n0.242640 0.734668 0.239251 B\n0.234668 0.742640 0.739251 B\n0.742640 0.739251 0.234668 B\n0.739251 0.234668 0.742640 B\n0.229919 0.229919 0.229919 Br\n0.729919 0.729919 0.729919 Br\n0.043926 0.881306 0.727272 O\n0.881306 0.727272 0.043926 O\n0.727272 0.043926 0.881306 O\n0.543926 0.227272 0.381306 O\n0.227272 0.381306 0.543926 O\n0.381306 0.543926 0.227272 O\n0.242826 0.773099 0.384475 O\n0.773099 0.384475 0.242826 O\n0.384475 0.242826 0.773099 O\n0.742826 0.884475 0.273099 O\n0.884475 0.273099 0.742826 O\n0.273099 0.742826 0.884475 O\n0.785494 0.237530 0.554807 O\n0.237530 0.554807 0.785494 O\n0.554807 0.785494 0.237530 O\n0.285494 0.054807 0.737530 O\n0.054807 0.737530 0.285494 O\n0.737530 0.285494 0.054807 O\n0.874901 0.052271 0.297708 O\n0.052271 0.297708 0.874901 O\n0.297708 0.874901 0.052271 O\n0.374901 0.797708 0.552271 O\n0.797708 0.552271 0.374901 O\n0.552271 0.374901 0.797708 O\n0.500208 0.500208 0.500208 O\n0.000208 0.000208 0.000208 O\n",
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"formula_full": "Fe6 B14 Br2 O26",
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"updated_at": "2021-11-28T01:38:14.164000Z",
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}
]
}