HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=10243",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=10241",
"results": [
{
"id": "mp-1201113",
"created_at": "2022-09-04T14:46:55.351512Z",
"structure_string": "Co4 Br12 N20\n1.0\n0.000000 0.000000 -6.366954\n0.000000 -7.699344 0.000000\n-18.406733 0.000000 0.000000\nCo Br N\n4 12 20\ndirect\n0.230931 0.750000 0.132610 Co\n0.269069 0.750000 0.632610 Co\n0.769069 0.250000 0.867390 Co\n0.730931 0.250000 0.367390 Co\n0.458898 0.750000 0.848090 Br\n0.041102 0.750000 0.348090 Br\n0.541102 0.250000 0.151910 Br\n0.958898 0.250000 0.651910 Br\n0.707228 0.537477 0.665282 Br\n0.792772 0.962523 0.165282 Br\n0.292772 0.037477 0.334718 Br\n0.207228 0.462523 0.834718 Br\n0.292772 0.462523 0.334718 Br\n0.207228 0.037477 0.834718 Br\n0.707228 0.962523 0.665282 Br\n0.792772 0.537477 0.165282 Br\n0.215031 0.750000 0.011472 N\n0.284969 0.750000 0.511472 N\n0.784969 0.250000 0.988528 N\n0.715031 0.250000 0.488528 N\n0.951475 0.750000 0.163058 N\n0.548525 0.750000 0.663058 N\n0.048525 0.250000 0.836942 N\n0.451475 0.250000 0.336942 N\n0.424215 0.750000 0.185138 N\n0.075785 0.750000 0.685138 N\n0.575785 0.250000 0.814862 N\n0.924215 0.250000 0.314862 N\n0.261692 0.884762 0.052124 N\n0.238308 0.615238 0.552124 N\n0.738308 0.384762 0.947876 N\n0.761692 0.115238 0.447876 N\n0.738308 0.115238 0.947876 N\n0.761692 0.384762 0.447876 N\n0.261692 0.615238 0.052124 N\n0.238308 0.884762 0.552124 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"Br",
"N"
],
"chemical_system": "Br-Co-N",
"density": 2.713907127053835,
"density_atomic": 0.03989701021617221,
"volume": 902.3232519164417,
"volume_molar": 15.094215650171533,
"formula_full": "Co4 Br12 N20",
"formula_reduced": "CoBr3N5",
"formula_anonymous": "AB3C5",
"energy": -183.34131602,
"energy_per_atom": -5.092814333888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.12131602,
"band_gap": 0.3681000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0010611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.389000Z",
"spacegroup": 62
},
{
"id": "mp-1182488",
"created_at": "2022-09-04T14:41:26.896712Z",
"structure_string": "Co2 Br4 N12 O2\n1.0\n4.062517 -5.865592 0.000000\n4.062517 5.865592 0.000000\n0.000000 0.000000 11.783070\nCo Br N O\n2 4 12 2\ndirect\n0.788508 0.211492 0.250000 Co\n0.211492 0.788508 0.750000 Co\n0.858139 0.858139 0.500000 Br\n0.858139 0.858139 0.000000 Br\n0.141861 0.141861 0.500000 Br\n0.141861 0.141861 0.000000 Br\n0.266409 0.733591 0.250000 N\n0.733591 0.266409 0.750000 N\n0.916541 0.083459 0.250000 N\n0.083459 0.916541 0.750000 N\n0.521858 0.231955 0.250000 N\n0.231956 0.521858 0.750000 N\n0.478142 0.768044 0.750000 N\n0.768045 0.478142 0.250000 N\n0.644808 0.355192 0.164900 N\n0.355192 0.644808 0.835100 N\n0.644808 0.355192 0.335100 N\n0.355192 0.644808 0.664900 N\n0.363947 0.636053 0.250000 O\n0.636053 0.363947 0.750000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Co",
"Br",
"N",
"O"
],
"chemical_system": "Br-Co-N-O",
"density": 1.8852795072624233,
"density_atomic": 0.035615127218066124,
"volume": 561.5591340596084,
"volume_molar": 16.90894075185336,
"formula_full": "Co2 Br4 N12 O2",
"formula_reduced": "CoBr2N6O",
"formula_anonymous": "ABC2D6",
"energy": -113.04516911,
"energy_per_atom": -5.6522584555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.06316911000002,
"band_gap": 0.0002999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.675000Z",
"spacegroup": 63
},
{
"id": "mp-1191677",
"created_at": "2022-09-04T14:41:46.073599Z",
"structure_string": "Co2 Br4 N12 O4\n1.0\n4.977021 4.378969 0.000000\n-4.977021 4.378969 0.000000\n0.000000 3.949833 9.803868\nCo Br N O\n2 4 12 4\ndirect\n0.035408 0.964592 0.750000 Co\n0.964592 0.035408 0.250000 Co\n0.788093 0.055845 0.549528 Br\n0.944155 0.211907 0.950472 Br\n0.211907 0.944155 0.450472 Br\n0.055845 0.788093 0.049528 Br\n0.668656 0.331344 0.750000 N\n0.331344 0.668656 0.250000 N\n0.192175 0.807825 0.750000 N\n0.807825 0.192175 0.250000 N\n0.100572 0.221542 0.778900 N\n0.778458 0.899428 0.721100 N\n0.899428 0.778458 0.221100 N\n0.221542 0.100572 0.278900 N\n0.875941 0.835770 0.945816 N\n0.164230 0.124059 0.554184 N\n0.124059 0.164230 0.054184 N\n0.835770 0.875941 0.445816 N\n0.743446 0.502320 0.664943 O\n0.497680 0.256554 0.835057 O\n0.256554 0.497680 0.335057 O\n0.502320 0.743446 0.164943 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Co",
"Br",
"N",
"O"
],
"chemical_system": "Br-Co-N-O",
"density": 2.6017769169764944,
"density_atomic": 0.051481819311690435,
"volume": 427.33532524955393,
"volume_molar": 11.697606728969072,
"formula_full": "Co2 Br4 N12 O4",
"formula_reduced": "CoBr2(N3O)2",
"formula_anonymous": "AB2C2D6",
"energy": -114.98839171999998,
"energy_per_atom": -5.226745078181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.63239172,
"band_gap": 0.245,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0084157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.977000Z",
"spacegroup": 15
},
{
"id": "mp-1190668",
"created_at": "2022-09-04T14:40:01.843187Z",
"structure_string": "Co2 Br4 N12 O4\n1.0\n4.884546 4.752282 0.000000\n-4.884546 4.752282 0.000000\n0.000000 3.845214 9.823896\nCo Br N O\n2 4 12 4\ndirect\n0.034631 0.965369 0.750000 Co\n0.965369 0.034631 0.250000 Co\n0.785386 0.050585 0.549564 Br\n0.949415 0.214614 0.950436 Br\n0.214614 0.949415 0.450436 Br\n0.050585 0.785386 0.049564 Br\n0.657250 0.342750 0.750000 N\n0.342750 0.657250 0.250000 N\n0.194282 0.805718 0.750000 N\n0.805718 0.194282 0.250000 N\n0.094578 0.211048 0.779157 N\n0.788952 0.905422 0.720843 N\n0.905422 0.788952 0.220843 N\n0.211048 0.094578 0.279157 N\n0.878393 0.859138 0.943426 N\n0.140862 0.121607 0.556574 N\n0.121607 0.140862 0.056574 N\n0.859138 0.878393 0.443426 N\n0.722976 0.505967 0.668139 O\n0.494033 0.277024 0.831861 O\n0.277024 0.494033 0.331861 O\n0.505967 0.722976 0.168139 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Co",
"Br",
"N",
"O"
],
"chemical_system": "Br-Co-N-O",
"density": 2.4378034741096504,
"density_atomic": 0.048237247841129226,
"volume": 456.0790879375548,
"volume_molar": 12.484420296601694,
"formula_full": "Co2 Br4 N12 O4",
"formula_reduced": "CoBr2(N3O)2",
"formula_anonymous": "AB2C2D6",
"energy": -115.24222707,
"energy_per_atom": -5.238283048636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.88622707000002,
"band_gap": 0.4408,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0007468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.860000Z",
"spacegroup": 15
},
{
"id": "mp-30033",
"created_at": "2022-09-04T14:42:44.602452Z",
"structure_string": "Co1 Br2\n1.0\n1.868943 -3.237104 0.000000\n1.868943 3.237104 0.000000\n0.000000 0.000000 6.906605\nCo Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.206909 Br\n0.666667 0.333333 0.793091 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Co",
"Br"
],
"chemical_system": "Br-Co",
"density": 4.346426649084729,
"density_atomic": 0.035898304056785665,
"volume": 83.56940749218836,
"volume_molar": 16.775557838258564,
"formula_full": "Co1 Br2",
"formula_reduced": "CoBr2",
"formula_anonymous": "AB2",
"energy": -12.41057772,
"energy_per_atom": -4.13685924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.34257772,
"band_gap": 0.1072,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0001579,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.465000Z",
"spacegroup": 164
},
{
"id": "mp-1059765",
"created_at": "2022-09-04T14:40:39.865360Z",
"structure_string": "Co1 Br1\n1.0\n1.748978 -3.029319 0.000000\n1.748978 3.029319 0.000000\n0.000000 0.000000 4.502026\nCo Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Br\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Co",
"Br"
],
"chemical_system": "Br-Co",
"density": 4.832674875779708,
"density_atomic": 0.041923993580132914,
"volume": 47.7053789300208,
"volume_molar": 14.364425346286172,
"formula_full": "Co1 Br1",
"formula_reduced": "CoBr",
"formula_anonymous": "AB",
"energy": -7.892440769999999,
"energy_per_atom": -3.9462203849999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.35844077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0247623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.608000Z",
"spacegroup": 191
},
{
"id": "mp-1204338",
"created_at": "2022-09-04T14:47:22.701412Z",
"structure_string": "Co6 B6 P6 H12 O36\n1.0\n-3.983009 -6.898774 0.000000\n-3.983009 6.898774 0.000000\n0.000000 0.000000 -12.687264\nCo B P H O\n6 6 6 12 36\ndirect\n0.978299 0.146802 0.341207 Co\n0.853198 0.831497 0.674541 Co\n0.168503 0.021701 0.007874 Co\n0.847856 0.762847 0.174274 Co\n0.237153 0.085009 0.507608 Co\n0.914991 0.152144 0.840941 Co\n0.526766 0.744619 0.534838 B\n0.255381 0.782147 0.868172 B\n0.217853 0.473234 0.201505 B\n0.583361 0.274268 0.132312 B\n0.725732 0.309092 0.465646 B\n0.690908 0.416639 0.798979 B\n0.783891 0.686881 0.430550 P\n0.313119 0.097011 0.763884 P\n0.902989 0.216109 0.097217 P\n0.279454 0.987280 0.258500 P\n0.012720 0.292175 0.591834 P\n0.707825 0.720546 0.925167 P\n0.709048 0.443879 0.263757 H\n0.556121 0.265169 0.597091 H\n0.734831 0.290952 0.930424 H\n0.309074 0.787644 0.371117 H\n0.212356 0.521430 0.704451 H\n0.478570 0.690926 0.037784 H\n0.492104 0.630487 0.217890 H\n0.369513 0.861617 0.551224 H\n0.138383 0.507896 0.884557 H\n0.646525 0.141573 0.332357 H\n0.858427 0.504952 0.665691 H\n0.495048 0.353475 0.999024 H\n0.693499 0.463801 0.188006 O\n0.536199 0.229697 0.521340 O\n0.770303 0.306501 0.854673 O\n0.392350 0.793580 0.493769 O\n0.206420 0.598770 0.827103 O\n0.401230 0.607650 0.160436 O\n0.192322 0.393518 0.295382 O\n0.606482 0.798804 0.628716 O\n0.201196 0.807678 0.962049 O\n0.735927 0.172937 0.392265 O\n0.827063 0.562990 0.725599 O\n0.437010 0.264073 0.058932 O\n0.835275 0.809301 0.328693 O\n0.190699 0.025974 0.662027 O\n0.974026 0.164725 0.995360 O\n0.235737 0.081161 0.351352 O\n0.918839 0.154576 0.684686 O\n0.845424 0.764263 0.018019 O\n0.572856 0.637541 0.461533 O\n0.362459 0.935315 0.794867 O\n0.064685 0.427144 0.128200 O\n0.491946 0.121515 0.216292 O\n0.878485 0.370431 0.549626 O\n0.629569 0.508054 0.882959 O\n0.766098 0.486590 0.401183 O\n0.513410 0.279509 0.734517 O\n0.720491 0.233902 0.067850 O\n0.267304 0.794186 0.296858 O\n0.205814 0.473118 0.630192 O\n0.526882 0.732696 0.963525 O\n0.932621 0.792465 0.517837 O\n0.207535 0.140157 0.851171 O\n0.859843 0.067379 0.184504 O\n0.138356 0.939409 0.166656 O\n0.060591 0.198947 0.499990 O\n0.801053 0.861644 0.833323 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Co",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Co-H-O-P",
"density": 2.839769694070204,
"density_atomic": 0.09465918421131404,
"volume": 697.238208314407,
"volume_molar": 6.361919141999334,
"formula_full": "Co6 B6 P6 H12 O36",
"formula_reduced": "CoBP(HO3)2",
"formula_anonymous": "ABCD2E6",
"energy": -470.38858746,
"energy_per_atom": -7.12709981,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.82858746,
"band_gap": 2.439,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9991565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.795000Z",
"spacegroup": 144
},
{
"id": "mp-1238930",
"created_at": "2022-09-04T14:44:24.671157Z",
"structure_string": "Co6 B6 P6 H12 O36\n1.0\n3.782542 -6.551555 0.000000\n3.782542 6.551555 0.000000\n0.000000 0.000000 12.724719\nCo B P H O\n6 6 6 12 36\ndirect\n0.000000 0.131530 0.166667 Co\n0.131530 0.000000 0.833333 Co\n0.868470 0.868470 0.500000 Co\n0.242820 0.000000 0.333333 Co\n0.757180 0.757180 0.000000 Co\n0.000000 0.242820 0.666667 Co\n0.563554 0.254007 0.957555 B\n0.690453 0.436446 0.624222 B\n0.745993 0.309547 0.290888 B\n0.436446 0.690453 0.375778 B\n0.254007 0.563554 0.042445 B\n0.309547 0.745993 0.709112 B\n0.248604 0.927612 0.071262 P\n0.679008 0.751396 0.737928 P\n0.072388 0.320992 0.404595 P\n0.751396 0.679008 0.262072 P\n0.927612 0.248604 0.928738 P\n0.320992 0.072388 0.595405 P\n0.300836 0.730737 0.243927 H\n0.429902 0.699164 0.910594 H\n0.269263 0.570098 0.577260 H\n0.699164 0.429902 0.089406 H\n0.730737 0.300836 0.756073 H\n0.570098 0.269263 0.422740 H\n0.643363 0.096269 0.170700 H\n0.452906 0.356637 0.837367 H\n0.903731 0.547094 0.504033 H\n0.356637 0.452906 0.162633 H\n0.096269 0.643363 0.829300 H\n0.547094 0.903731 0.495967 H\n0.342394 0.786210 0.315488 O\n0.443816 0.657606 0.982155 O\n0.213790 0.556184 0.648821 O\n0.657606 0.443816 0.017845 O\n0.786210 0.342394 0.684512 O\n0.556184 0.213790 0.351179 O\n0.761591 0.170728 0.216632 O\n0.409137 0.238409 0.883299 O\n0.829272 0.590863 0.549965 O\n0.238409 0.409137 0.116701 O\n0.170728 0.761591 0.783368 O\n0.590863 0.829272 0.450035 O\n0.215714 0.022796 0.170788 O\n0.807082 0.784286 0.837455 O\n0.977204 0.192918 0.504121 O\n0.784286 0.807082 0.162545 O\n0.022796 0.215714 0.829212 O\n0.192918 0.977204 0.495879 O\n0.470096 0.072211 0.027937 O\n0.602115 0.529904 0.694603 O\n0.927789 0.397885 0.361270 O\n0.529904 0.602115 0.305397 O\n0.072211 0.470096 0.972063 O\n0.397885 0.927789 0.638730 O\n0.243521 0.726764 0.107740 O\n0.483243 0.756479 0.774407 O\n0.273236 0.516757 0.441073 O\n0.756479 0.483243 0.225593 O\n0.726764 0.243521 0.892260 O\n0.516757 0.273236 0.558927 O\n0.086664 0.879758 0.986915 O\n0.793095 0.913336 0.653582 O\n0.120242 0.206905 0.320249 O\n0.913336 0.793095 0.346418 O\n0.879758 0.086664 0.013085 O\n0.206905 0.120242 0.679751 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Co",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Co-H-O-P",
"density": 3.1394816705877,
"density_atomic": 0.1046496039466707,
"volume": 630.676060978057,
"volume_molar": 5.75457577753364,
"formula_full": "Co6 B6 P6 H12 O36",
"formula_reduced": "CoBP(HO3)2",
"formula_anonymous": "ABCD2E6",
"energy": -474.12469282,
"energy_per_atom": -7.183707466969697,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.56469282,
"band_gap": 2.8865,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9997712,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.573000Z",
"spacegroup": 152
},
{
"id": "mp-1183871",
"created_at": "2022-09-04T14:41:33.824745Z",
"structure_string": "Co2 B2 P4 H2 Pb2 O18\n1.0\n5.281892 0.000000 0.000000\n-0.321613 -7.872858 0.000000\n-1.440442 0.053289 -8.358882\nCo B P H Pb O\n2 2 4 2 2 18\ndirect\n0.266814 0.798460 0.199114 Co\n0.733186 0.201540 0.800886 Co\n0.116115 0.750253 0.543233 B\n0.883885 0.249747 0.456767 B\n0.228762 0.934420 0.822341 P\n0.771238 0.065580 0.177659 P\n0.188458 0.429784 0.698611 P\n0.811542 0.570216 0.301389 P\n0.462880 0.850395 0.499615 H\n0.537120 0.149605 0.500385 H\n0.720536 0.694773 0.910976 Pb\n0.279464 0.305227 0.089024 Pb\n0.508165 0.971019 0.795312 O\n0.491835 0.028981 0.204688 O\n0.433330 0.381491 0.812764 O\n0.566670 0.618509 0.187236 O\n0.287632 0.829817 0.442188 O\n0.712368 0.170183 0.557812 O\n0.257228 0.605158 0.626040 O\n0.742772 0.394842 0.373960 O\n0.233375 0.786742 0.946071 O\n0.766625 0.213258 0.053929 O\n0.131692 0.298600 0.555990 O\n0.868308 0.701400 0.444010 O\n0.099959 0.092580 0.870383 O\n0.900041 0.907420 0.129617 O\n0.051105 0.866242 0.664734 O\n0.948895 0.133758 0.335266 O\n0.042966 0.564319 0.213547 O\n0.957034 0.435681 0.786453 O\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Co",
"B",
"P",
"H",
"Pb",
"O"
],
"chemical_system": "B-Co-H-O-P-Pb",
"density": 4.623378330152577,
"density_atomic": 0.0863080143523703,
"volume": 347.5922858973305,
"volume_molar": 6.977498909212957,
"formula_full": "Co2 B2 P4 H2 Pb2 O18",
"formula_reduced": "CoBP2HPbO9",
"formula_anonymous": "ABCDE2F9",
"energy": -222.15821824,
"energy_per_atom": -7.405273941333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.51621824,
"band_gap": 3.324,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9995256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.753000Z",
"spacegroup": 2
},
{
"id": "mp-1193243",
"created_at": "2022-09-04T14:40:17.793098Z",
"structure_string": "Co2 B2 P4 H2 Pb2 O18\n1.0\n5.184022 -0.014128 0.972601\n0.317943 8.070910 0.046966\n-0.026455 -0.027819 8.448366\nCo B P H Pb O\n2 2 4 2 2 18\ndirect\n0.737433 0.805362 0.192281 Co\n0.262567 0.194638 0.807719 Co\n0.869296 0.738320 0.544365 B\n0.130704 0.261680 0.455635 B\n0.804513 0.427950 0.707365 P\n0.195487 0.572050 0.292635 P\n0.768577 0.935037 0.814710 P\n0.231423 0.064963 0.185290 P\n0.513735 0.758877 0.477667 H\n0.486265 0.241123 0.522333 H\n0.267076 0.698115 0.921658 Pb\n0.732924 0.301885 0.078342 Pb\n0.979157 0.572822 0.192239 O\n0.020843 0.427178 0.807761 O\n0.928120 0.871758 0.648174 O\n0.071880 0.128242 0.351826 O\n0.900549 0.090131 0.858063 O\n0.099451 0.909869 0.141937 O\n0.876903 0.317023 0.551305 O\n0.123097 0.682977 0.448695 O\n0.786080 0.791752 0.937729 O\n0.213920 0.208248 0.062271 O\n0.736754 0.605366 0.649013 O\n0.263246 0.394634 0.350987 O\n0.691260 0.790221 0.437455 O\n0.308740 0.209779 0.562545 O\n0.554662 0.369764 0.811458 O\n0.445338 0.630236 0.188542 O\n0.481027 0.969423 0.806282 O\n0.518973 0.030577 0.193718 O\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Co",
"B",
"P",
"H",
"Pb",
"O"
],
"chemical_system": "B-Co-H-O-P-Pb",
"density": 4.543264912740847,
"density_atomic": 0.08481247808299455,
"volume": 353.72153577027944,
"volume_molar": 7.100536260839993,
"formula_full": "Co2 B2 P4 H2 Pb2 O18",
"formula_reduced": "CoBP2HPbO9",
"formula_anonymous": "ABCDE2F9",
"energy": -222.16288312,
"energy_per_atom": -7.405429437333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.52088312,
"band_gap": 3.2483000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999833,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.599000Z",
"spacegroup": 2
},
{
"id": "mp-1183397",
"created_at": "2022-09-04T14:40:21.789467Z",
"structure_string": "Co1 B1 O3\n1.0\n3.354742 0.000000 0.000000\n0.000000 3.354742 0.000000\n0.000000 0.000000 3.354742\nCo B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Co",
"B",
"O"
],
"chemical_system": "B-Co-O",
"density": 5.178507210504986,
"density_atomic": 0.13243190508870273,
"volume": 37.75525238159948,
"volume_molar": 4.547348885426347,
"formula_full": "Co1 B1 O3",
"formula_reduced": "CoBO3",
"formula_anonymous": "ABC3",
"energy": -33.20818014,
"energy_per_atom": -6.641636028000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.50918014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7646886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.313000Z",
"spacegroup": 221
},
{
"id": "mp-765572",
"created_at": "2022-09-04T14:42:51.379002Z",
"structure_string": "Co4 B4 O12\n1.0\n4.442811 2.633045 0.000000\n-4.442811 2.633045 0.000000\n0.000000 0.012904 9.913254\nCo B O\n4 4 12\ndirect\n0.498063 0.822304 0.124227 Co\n0.177696 0.501937 0.375773 Co\n0.822304 0.498063 0.624227 Co\n0.501937 0.177696 0.875773 Co\n0.496970 0.836211 0.624052 B\n0.163789 0.503030 0.875948 B\n0.836211 0.496970 0.124052 B\n0.503030 0.163789 0.375948 B\n0.479494 0.900397 0.327487 O\n0.378851 0.768937 0.926223 O\n0.738964 0.794706 0.625078 O\n0.231063 0.621149 0.573777 O\n0.099603 0.520506 0.172513 O\n0.794706 0.738964 0.125078 O\n0.205294 0.261036 0.874922 O\n0.900397 0.479494 0.827487 O\n0.768937 0.378851 0.426223 O\n0.261036 0.205294 0.374922 O\n0.621149 0.231063 0.073777 O\n0.520506 0.099603 0.672513 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Co",
"B",
"O"
],
"chemical_system": "B-Co-O",
"density": 3.371938187783153,
"density_atomic": 0.08623183861627276,
"volume": 231.93289533114293,
"volume_molar": 6.983662712792447,
"formula_full": "Co4 B4 O12",
"formula_reduced": "CoBO3",
"formula_anonymous": "ABC3",
"energy": -153.37834185,
"energy_per_atom": -7.6689170925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.58234185,
"band_gap": 1.0667,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.387000Z",
"spacegroup": 15
}
]
}