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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=35",
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"results": [
{
"id": "mp-551848",
"created_at": "2022-09-04T14:42:43.442105Z",
"structure_string": "Li4 C1 O4\n1.0\n-2.121714 2.121714 3.957243\n2.121714 -2.121714 3.957243\n2.121714 2.121714 -3.957243\nLi C O\n4 1 4\ndirect\n0.443538 0.443538 0.601182 Li\n0.842356 0.842356 0.398818 Li\n0.157644 0.556462 0.000000 Li\n0.556462 0.157644 0.000000 Li\n0.000000 0.000000 0.000000 C\n0.085977 0.085977 0.383755 O\n0.914023 0.297778 0.000000 O\n0.297778 0.914023 0.000000 O\n0.702222 0.702222 0.616245 O\n",
"nsites": 9,
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"elements": [
"Li",
"C",
"O"
],
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"density": 2.4182664182055915,
"density_atomic": 0.1263037120077615,
"volume": 71.25681309704453,
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"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -54.66705044,
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"spacegroup": 121
},
{
"id": "mp-27281",
"created_at": "2022-09-04T14:46:33.726613Z",
"structure_string": "Li2 H6 O4\n1.0\n4.171937 3.760046 0.000000\n-4.171937 3.760046 0.000000\n0.000000 1.170999 3.028424\nLi H O\n2 6 4\ndirect\n0.345876 0.654124 0.500000 Li\n0.654124 0.345876 0.500000 Li\n0.018744 0.755090 0.131017 H\n0.244910 0.981256 0.868983 H\n0.981256 0.244910 0.868983 H\n0.737207 0.737207 0.651403 H\n0.262793 0.262793 0.348597 H\n0.755090 0.018744 0.131017 H\n0.717043 0.717043 0.370412 O\n0.282957 0.282957 0.629588 O\n0.792804 0.207196 0.000000 O\n0.207196 0.792804 0.000000 O\n",
"nsites": 12,
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"elements": [
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"H",
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"volume": 95.01180627666639,
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"formula_full": "Li2 H6 O4",
"formula_reduced": "LiH3O2",
"formula_anonymous": "AB2C3",
"energy": -62.40716162,
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"updated_at": "2021-11-28T01:37:31.819000Z",
"spacegroup": 12
},
{
"id": "mp-626414",
"created_at": "2022-09-04T14:43:49.808575Z",
"structure_string": "Al4 H12 O12\n1.0\n5.180892 0.000000 0.000000\n0.883737 6.064079 0.000000\n0.530296 0.541300 7.058725\nAl H O\n4 12 12\ndirect\n0.518788 0.166142 0.833594 Al\n0.481212 0.833858 0.166406 Al\n0.001202 0.332666 0.668181 Al\n0.998798 0.667334 0.331819 Al\n0.164353 0.946608 0.791052 H\n0.835647 0.053392 0.208948 H\n0.632024 0.458152 0.306160 H\n0.367976 0.541848 0.693840 H\n0.276985 0.273175 0.351559 H\n0.723015 0.726825 0.648441 H\n0.819797 0.789820 0.903490 H\n0.180203 0.210180 0.096510 H\n0.733382 0.090197 0.501087 H\n0.266618 0.909803 0.498913 H\n0.227179 0.592704 0.994565 H\n0.772821 0.407296 0.005435 H\n0.239695 0.061211 0.711405 O\n0.760305 0.938789 0.288595 O\n0.715030 0.558573 0.214960 O\n0.284970 0.441427 0.785040 O\n0.147694 0.376069 0.416537 O\n0.852306 0.623931 0.583463 O\n0.640822 0.862566 0.915798 O\n0.359178 0.137434 0.084202 O\n0.727607 0.182172 0.608761 O\n0.272393 0.817828 0.391239 O\n0.196892 0.697499 0.095042 O\n0.803108 0.302501 0.904958 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"H",
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],
"chemical_system": "Al-H-O",
"density": 2.336295931482549,
"density_atomic": 0.1262590098406836,
"volume": 221.76635184555155,
"volume_molar": 4.769672095162847,
"formula_full": "Al4 H12 O12",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -171.89528734,
"energy_per_atom": -6.139117405,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.845000Z",
"spacegroup": 2
},
{
"id": "mp-2315",
"created_at": "2022-09-04T14:46:37.340626Z",
"structure_string": "Na2 B30\n1.0\n-2.923688 4.208263 5.150439\n2.923688 -4.208263 5.150439\n2.923688 4.208263 -5.150439\nNa B\n2 30\ndirect\n0.911218 0.250000 0.661218 Na\n0.088782 0.750000 0.338782 Na\n0.503004 0.250000 0.253004 B\n0.496996 0.750000 0.746996 B\n0.551776 0.398777 0.153000 B\n0.448224 0.601223 0.847000 B\n0.254223 0.101223 0.153000 B\n0.745777 0.898777 0.847000 B\n0.288903 0.335196 0.953706 B\n0.711097 0.664804 0.046294 B\n0.118510 0.164804 0.953706 B\n0.881490 0.835196 0.046294 B\n0.748531 0.354710 0.393820 B\n0.251469 0.645289 0.606180 B\n0.539110 0.145289 0.393820 B\n0.460890 0.854710 0.606180 B\n0.286731 0.612791 0.995281 B\n0.713269 0.708550 0.326060 B\n0.882490 0.887209 0.673940 B\n0.117510 0.791450 0.004719 B\n0.713269 0.387209 0.004719 B\n0.286731 0.291450 0.673940 B\n0.117510 0.112791 0.326060 B\n0.882490 0.208550 0.995281 B\n0.455647 0.666593 0.284351 B\n0.544353 0.828704 0.210946 B\n0.117757 0.833407 0.789054 B\n0.882243 0.671296 0.715649 B\n0.544353 0.333407 0.715649 B\n0.455647 0.171296 0.789054 B\n0.882243 0.166593 0.210946 B\n0.117757 0.328704 0.284351 B\n",
"nsites": 32,
"nelements": 2,
"elements": [
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"B"
],
"chemical_system": "B-Na",
"density": 2.4259165548678174,
"density_atomic": 0.12624431789501797,
"volume": 253.47675470519397,
"volume_molar": 4.770227175695845,
"formula_full": "Na2 B30",
"formula_reduced": "NaB15",
"formula_anonymous": "AB15",
"energy": -204.62869763,
"energy_per_atom": -6.3946468009375,
"energy_above_hull": null,
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"energy_uncorrected": -204.62869763,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.750000Z",
"spacegroup": 74
},
{
"id": "mp-1191380",
"created_at": "2022-09-04T14:48:06.617387Z",
"structure_string": "Fe4 B16 O28\n1.0\n5.457298 3.318939 -0.000038\n-5.466507 3.334029 -5.233460\n-5.466515 3.333954 5.233381\nFe B O\n4 16 28\ndirect\n0.223504 0.486521 0.736327 Fe\n0.776448 0.513466 0.263761 Fe\n0.220961 0.985537 0.235779 Fe\n0.778889 0.014496 0.764306 Fe\n0.295057 0.102537 0.602506 B\n0.294961 0.602653 0.103028 B\n0.294834 0.352630 0.352407 B\n0.295161 0.852884 0.852792 B\n0.705025 0.897431 0.397504 B\n0.704999 0.397352 0.896975 B\n0.704853 0.147112 0.147199 B\n0.705126 0.647336 0.647565 B\n0.082942 0.784958 0.535243 B\n0.082700 0.285211 0.034866 B\n0.680712 0.333767 0.583744 B\n0.680330 0.833775 0.083856 B\n0.917134 0.215047 0.464784 B\n0.917370 0.714831 0.965145 B\n0.319255 0.666246 0.416223 B\n0.319585 0.166162 0.916121 B\n0.909172 0.329211 0.578806 O\n0.908830 0.828963 0.079402 O\n0.090850 0.670880 0.421130 O\n0.091111 0.171109 0.920579 O\n0.190760 0.252925 0.502768 O\n0.190860 0.753037 0.003211 O\n0.243905 0.029636 0.779582 O\n0.243827 0.529579 0.279642 O\n0.809243 0.747050 0.497215 O\n0.809086 0.246925 0.996747 O\n0.756240 0.970384 0.220443 O\n0.756151 0.470419 0.720353 O\n0.190654 0.964362 0.487869 O\n0.190533 0.464855 0.987710 O\n0.548511 0.166644 0.643241 O\n0.548596 0.666847 0.143576 O\n0.190706 0.737761 0.714948 O\n0.190491 0.237801 0.214218 O\n0.548479 0.393300 0.416759 O\n0.548596 0.893477 0.916786 O\n0.809378 0.035587 0.512163 O\n0.809419 0.535160 0.012301 O\n0.451610 0.833397 0.356704 O\n0.451398 0.333136 0.856447 O\n0.809314 0.262218 0.285053 O\n0.809502 0.762197 0.785711 O\n0.451491 0.606718 0.583235 O\n0.451445 0.106469 0.083273 O\n",
"nsites": 48,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Fe-O",
"density": 3.68632959578157,
"density_atomic": 0.12620290454578761,
"volume": 380.33989924998235,
"volume_molar": 4.771792520682525,
"formula_full": "Fe4 B16 O28",
"formula_reduced": "FeB4O7",
"formula_anonymous": "AB4C7",
"energy": -403.80699731,
"energy_per_atom": -8.412645777291667,
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"total_magnetization": 2.1e-06,
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"updated_at": "2021-11-28T01:38:29.695000Z",
"spacegroup": 63
},
{
"id": "mp-978275",
"created_at": "2022-09-04T14:39:39.828304Z",
"structure_string": "Mg4 B28\n1.0\n-2.986994 4.056057 5.233695\n2.986994 -4.056057 5.233695\n2.986994 4.056057 -5.233695\nMg B\n4 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.386153 0.250000 0.136153 Mg\n0.613847 0.750000 0.863847 Mg\n0.243992 0.359055 0.884937 B\n0.377484 0.675706 0.208879 B\n0.377484 0.168605 0.701778 B\n0.758618 0.082228 0.676390 B\n0.358204 0.833926 0.524278 B\n0.599666 0.781022 0.507772 B\n0.599666 0.091894 0.818644 B\n0.905838 0.582228 0.323610 B\n0.025882 0.140945 0.884937 B\n0.190351 0.666074 0.524278 B\n0.033173 0.331395 0.208879 B\n0.033173 0.824294 0.701778 B\n0.773250 0.281022 0.181356 B\n0.773250 0.591894 0.492228 B\n0.226750 0.408106 0.507772 B\n0.226750 0.718978 0.818644 B\n0.966827 0.175706 0.298222 B\n0.966827 0.668605 0.791121 B\n0.809649 0.333926 0.475722 B\n0.974118 0.859055 0.115063 B\n0.094162 0.417772 0.676390 B\n0.400334 0.908106 0.181356 B\n0.400334 0.218978 0.492228 B\n0.641796 0.166074 0.475722 B\n0.241382 0.917772 0.323610 B\n0.622516 0.831395 0.298222 B\n0.622516 0.324294 0.791121 B\n0.756008 0.640945 0.115063 B\n",
"nsites": 32,
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"elements": [
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"B"
],
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"density": 2.618328347413052,
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"volume": 253.63360881890225,
"volume_molar": 4.773179043044396,
"formula_full": "Mg4 B28",
"formula_reduced": "MgB7",
"formula_anonymous": "AB7",
"energy": -197.60234685,
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"updated_at": "2021-11-28T01:34:24.689000Z",
"spacegroup": 74
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{
"id": "mp-32667",
"created_at": "2022-09-04T14:45:42.385290Z",
"structure_string": "Si6 O12\n1.0\n4.127393 0.000000 0.000000\n0.000000 5.075276 0.000000\n0.000000 1.414967 6.811266\nSi O\n6 12\ndirect\n0.997049 0.199617 0.334581 Si\n0.000000 0.000000 0.000000 Si\n0.502951 0.699617 0.334581 Si\n0.500000 0.500000 0.000000 Si\n0.497049 0.300383 0.665419 Si\n0.002951 0.800383 0.665419 Si\n0.786611 0.765794 0.889267 O\n0.771771 0.959745 0.222230 O\n0.767912 0.101412 0.554050 O\n0.732088 0.601412 0.554050 O\n0.728229 0.459745 0.222230 O\n0.713389 0.265794 0.889267 O\n0.286611 0.734206 0.110733 O\n0.271771 0.540255 0.777770 O\n0.267912 0.398588 0.445950 O\n0.232088 0.898588 0.445950 O\n0.228229 0.040255 0.777770 O\n0.213389 0.234206 0.110733 O\n",
"nsites": 18,
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"elements": [
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"density": 4.195638139760743,
"density_atomic": 0.12615636762546314,
"volume": 142.68007504336956,
"volume_molar": 4.77355275310297,
"formula_full": "Si6 O12",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -146.39459022,
"energy_per_atom": -8.13303279,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:15.483000Z",
"spacegroup": 14
},
{
"id": "mp-1180553",
"created_at": "2022-09-04T14:41:03.834329Z",
"structure_string": "Li4 C1 O4\n1.0\n-2.116384 2.132875 3.952570\n2.116384 -2.132875 3.952570\n2.116384 2.132875 -3.952570\nLi C O\n4 1 4\ndirect\n0.854656 0.450733 0.017205 Li\n0.566472 0.549267 0.403923 Li\n0.433528 0.837451 0.982795 Li\n0.145344 0.162549 0.596077 Li\n0.000000 0.000000 0.000000 C\n0.084448 0.702161 0.999511 O\n0.702650 0.084937 0.000489 O\n0.915552 0.915063 0.617713 O\n0.297350 0.297839 0.382287 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 2.4145216575790514,
"density_atomic": 0.12610812678846897,
"volume": 71.36732761954671,
"volume_molar": 4.775378806554957,
"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -54.66954101,
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"updated_at": "2021-11-28T01:35:11.091000Z",
"spacegroup": 23
},
{
"id": "mp-625320",
"created_at": "2022-09-04T14:48:16.587509Z",
"structure_string": "Al2 H6 O6\n1.0\n5.062902 0.000000 0.000000\n2.460607 4.520353 0.000000\n2.400071 1.424597 4.851036\nAl H O\n2 6 6\ndirect\n0.325214 0.333105 0.006705 Al\n0.674786 0.666895 0.993295 Al\n0.497472 0.846204 0.405259 H\n0.502528 0.153796 0.594741 H\n0.152732 0.625303 0.366849 H\n0.847268 0.374697 0.633151 H\n0.893034 0.136135 0.228619 H\n0.106966 0.863865 0.771381 H\n0.565864 0.936177 0.207479 O\n0.434136 0.063823 0.792521 O\n0.312340 0.554331 0.209294 O\n0.687660 0.445669 0.790706 O\n0.919842 0.313753 0.223232 O\n0.080158 0.686247 0.776768 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.3333889659208586,
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"volume": 111.02131558936631,
"volume_molar": 4.775614213139616,
"formula_full": "Al2 H6 O6",
"formula_reduced": "Al(HO)3",
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"spacegroup": 2
},
{
"id": "mp-643829",
"created_at": "2022-09-04T14:46:54.530150Z",
"structure_string": "Al4 Si4 H4 O16\n1.0\n4.407307 0.000000 0.000000\n0.000000 7.073605 0.000000\n0.000000 5.961592 7.123331\nAl Si H O\n4 4 4 16\ndirect\n0.473062 0.640893 0.564306 Al\n0.026938 0.640893 0.064306 Al\n0.526938 0.359107 0.435694 Al\n0.973062 0.359107 0.935694 Al\n0.477003 0.906389 0.180476 Si\n0.022997 0.906389 0.680476 Si\n0.522997 0.093611 0.819524 Si\n0.977003 0.093611 0.319524 Si\n0.966316 0.638248 0.312752 H\n0.533684 0.638248 0.812752 H\n0.033684 0.361752 0.687248 H\n0.466316 0.361752 0.187248 H\n0.295564 0.107487 0.653137 O\n0.204436 0.107487 0.153137 O\n0.704436 0.892513 0.346863 O\n0.795564 0.892513 0.846863 O\n0.309421 0.874396 0.020393 O\n0.190579 0.874396 0.520393 O\n0.690579 0.125604 0.979607 O\n0.809421 0.125604 0.479607 O\n0.305086 0.637968 0.375570 O\n0.194914 0.637968 0.875570 O\n0.694914 0.362032 0.624430 O\n0.805086 0.362032 0.124430 O\n0.296608 0.369848 0.257940 O\n0.203392 0.369848 0.757940 O\n0.703392 0.630152 0.742060 O\n0.796608 0.630152 0.242060 O\n",
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"elements": [
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"H",
"O"
],
"chemical_system": "Al-H-O-Si",
"density": 3.591333140608316,
"density_atomic": 0.12608423808255842,
"volume": 222.0737534351117,
"volume_molar": 4.776283579599201,
"formula_full": "Al4 Si4 H4 O16",
"formula_reduced": "AlSiHO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:37:46.033000Z",
"spacegroup": 14
},
{
"id": "mp-1221680",
"created_at": "2022-09-04T14:43:19.768813Z",
"structure_string": "Mn2 Co2 B4\n1.0\n2.967945 0.000000 0.000000\n0.000000 4.001218 0.000000\n0.000000 0.000000 5.344404\nMn Co B\n2 2 4\ndirect\n0.500000 0.377539 0.320271 Mn\n0.500000 0.622461 0.820271 Mn\n0.000000 0.131634 0.679997 Co\n0.000000 0.868366 0.179997 Co\n0.000000 0.641682 0.536027 B\n0.000000 0.358318 0.036027 B\n0.500000 0.878108 0.463705 B\n0.500000 0.121892 0.963705 B\n",
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"elements": [
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],
"chemical_system": "B-Co-Mn",
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"density_atomic": 0.12604994024518565,
"volume": 63.46690830982406,
"volume_molar": 4.777583193047177,
"formula_full": "Mn2 Co2 B4",
"formula_reduced": "MnCoB2",
"formula_anonymous": "ABC2",
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"energy_uncorrected": -62.40402172,
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"updated_at": "2021-11-28T01:36:16.699000Z",
"spacegroup": 26
},
{
"id": "mp-1189549",
"created_at": "2022-09-04T14:41:34.348025Z",
"structure_string": "Li4 H8 N4\n1.0\n0.000000 -3.425901 -3.454430\n0.000000 -3.425901 3.454430\n-5.363360 3.425901 0.000000\nLi H N\n4 8 4\ndirect\n0.992531 0.742531 0.485062 Li\n0.757469 0.507469 0.014938 Li\n0.007469 0.257469 0.514938 Li\n0.242531 0.492531 0.985062 Li\n0.598926 0.014855 0.168448 H\n0.069522 0.153593 0.168448 H\n0.346407 0.430478 0.331552 H\n0.485145 0.901074 0.331552 H\n0.401074 0.985145 0.831552 H\n0.930478 0.846407 0.831552 H\n0.653593 0.569522 0.668448 H\n0.514855 0.098926 0.668448 H\n0.635524 0.864476 0.250000 N\n0.114476 0.385524 0.250000 N\n0.364476 0.135524 0.750000 N\n0.885524 0.614476 0.750000 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"H",
"N"
],
"chemical_system": "H-Li-N",
"density": 1.201518699198145,
"density_atomic": 0.12603809571232075,
"volume": 126.94574532861601,
"volume_molar": 4.778032170325238,
"formula_full": "Li4 H8 N4",
"formula_reduced": "LiH2N",
"formula_anonymous": "ABC2",
"energy": -77.52790452,
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"updated_at": "2021-11-28T01:35:27.871000Z",
"spacegroup": 70
}
]
}