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=-density&page=11535",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=11533",
"results": [
{
"id": "mp-23912",
"created_at": "2022-09-04T14:43:21.906984Z",
"structure_string": "Ni2 H40 S4 N4 O28\n1.0\n12.500524 0.000000 0.000000\n0.000000 6.308911 0.000000\n0.000000 2.699504 8.785078\nNi H S N O\n2 40 4 4 28\ndirect\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.356206 0.320608 0.472941 H\n0.856206 0.679392 0.027059 H\n0.643794 0.679392 0.527059 H\n0.143794 0.320608 0.972941 H\n0.442284 0.333952 0.595594 H\n0.942284 0.666048 0.904406 H\n0.557716 0.666048 0.404406 H\n0.057716 0.333952 0.095594 H\n0.684992 0.001108 0.637890 H\n0.184992 0.998892 0.862110 H\n0.315008 0.998892 0.362110 H\n0.815008 0.001108 0.137890 H\n0.596696 0.941419 0.767037 H\n0.096696 0.058581 0.732963 H\n0.403304 0.058581 0.232963 H\n0.903304 0.941419 0.267037 H\n0.621717 0.092852 0.251062 H\n0.121717 0.907148 0.248938 H\n0.378283 0.907148 0.748938 H\n0.878283 0.092852 0.751062 H\n0.587996 0.320532 0.283622 H\n0.087996 0.679468 0.216378 H\n0.412004 0.679468 0.716378 H\n0.912004 0.320532 0.783622 H\n0.926006 0.370975 0.332389 H\n0.426006 0.629025 0.167611 H\n0.073994 0.629025 0.667611 H\n0.573994 0.370975 0.832389 H\n0.829186 0.462919 0.430525 H\n0.329186 0.537081 0.069475 H\n0.170814 0.537081 0.569475 H\n0.670814 0.462919 0.930525 H\n0.796888 0.396293 0.271492 H\n0.296888 0.603707 0.228508 H\n0.203112 0.603707 0.728508 H\n0.703112 0.396293 0.771492 H\n0.832097 0.196505 0.435349 H\n0.332097 0.803495 0.064651 H\n0.667903 0.196505 0.935349 H\n0.167903 0.803495 0.564651 H\n0.635540 0.739294 0.090950 S\n0.135540 0.260706 0.409050 S\n0.364460 0.260706 0.909050 S\n0.864460 0.739294 0.590950 S\n0.845908 0.356533 0.366299 N\n0.345908 0.643467 0.133701 N\n0.154092 0.643467 0.633701 N\n0.654092 0.356533 0.866299 N\n0.433577 0.299250 0.497857 O\n0.933577 0.700750 0.002143 O\n0.566423 0.700750 0.502143 O\n0.066423 0.299250 0.997857 O\n0.610707 0.036152 0.661054 O\n0.110707 0.963848 0.838946 O\n0.389293 0.963848 0.338946 O\n0.889293 0.036152 0.161054 O\n0.609114 0.164022 0.332142 O\n0.109114 0.835978 0.167858 O\n0.390886 0.835978 0.667858 O\n0.890886 0.164022 0.832142 O\n0.677087 0.948779 0.116569 O\n0.177087 0.051221 0.383431 O\n0.322913 0.051221 0.883431 O\n0.822913 0.948779 0.616569 O\n0.565540 0.618519 0.222096 O\n0.065540 0.381481 0.277904 O\n0.434460 0.381481 0.777904 O\n0.934460 0.618519 0.722096 O\n0.573050 0.788420 0.948575 O\n0.073050 0.211580 0.551425 O\n0.426950 0.211580 0.051425 O\n0.926950 0.788420 0.448575 O\n0.728007 0.590235 0.083779 O\n0.228007 0.409765 0.416221 O\n0.271993 0.409765 0.916221 O\n0.771993 0.590235 0.583779 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Ni",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-Ni-O-S",
"density": 1.8933629493084552,
"density_atomic": 0.11258132658054205,
"volume": 692.8324826959456,
"volume_molar": 5.349147094737497,
"formula_full": "Ni2 H40 S4 N4 O28",
"formula_reduced": "NiH20S2(NO7)2",
"formula_anonymous": "AB2C2D14E20",
"energy": -435.78302703,
"energy_per_atom": -5.586961885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.02102703,
"band_gap": 4.6985,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9982605,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.149000Z",
"spacegroup": 14
},
{
"id": "mp-1196659",
"created_at": "2022-09-04T14:40:22.755535Z",
"structure_string": "Na8 Si16 O56\n1.0\n18.315657 0.000000 0.000000\n0.000000 7.597869 0.000000\n0.000000 0.055295 9.637874\nNa Si O\n8 16 56\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.471260 0.641792 0.598434 Na\n0.971260 0.358208 0.901566 Na\n0.528740 0.358208 0.401566 Na\n0.028740 0.641792 0.098434 Na\n0.295346 0.268173 0.704415 Si\n0.795346 0.731827 0.795585 Si\n0.704654 0.731827 0.295585 Si\n0.204654 0.268173 0.204415 Si\n0.292204 0.683916 0.692418 Si\n0.792204 0.316084 0.807582 Si\n0.707796 0.316084 0.307582 Si\n0.207796 0.683916 0.192418 Si\n0.160810 0.781160 0.892538 Si\n0.660810 0.218840 0.607462 Si\n0.839190 0.218840 0.107462 Si\n0.339190 0.781160 0.392538 Si\n0.160367 0.191886 0.897562 Si\n0.660367 0.808114 0.602438 Si\n0.839633 0.808114 0.102438 Si\n0.339633 0.191886 0.397562 Si\n0.293016 0.213783 0.541401 O\n0.793016 0.786217 0.958599 O\n0.706984 0.786217 0.458599 O\n0.206984 0.213783 0.041401 O\n0.213869 0.234643 0.766325 O\n0.713869 0.765357 0.733675 O\n0.786131 0.765357 0.233675 O\n0.286131 0.234643 0.266325 O\n0.311763 0.480302 0.713043 O\n0.811763 0.519698 0.786957 O\n0.688237 0.519698 0.286957 O\n0.188237 0.480302 0.213043 O\n0.290635 0.751959 0.534697 O\n0.790635 0.248041 0.965303 O\n0.709365 0.248041 0.465303 O\n0.209365 0.751959 0.034697 O\n0.219697 0.750452 0.767330 O\n0.719697 0.249548 0.732670 O\n0.780303 0.249548 0.232670 O\n0.280303 0.750452 0.267330 O\n0.133734 0.985478 0.884986 O\n0.633734 0.014522 0.615014 O\n0.866266 0.014522 0.115014 O\n0.366266 0.985478 0.384986 O\n0.353295 0.150871 0.797408 O\n0.853295 0.849129 0.702592 O\n0.646705 0.849129 0.202592 O\n0.146705 0.150871 0.297408 O\n0.374096 0.779199 0.752227 O\n0.874096 0.220801 0.747773 O\n0.625904 0.220801 0.247773 O\n0.125904 0.779199 0.252227 O\n0.090447 0.651382 0.891652 O\n0.590447 0.348618 0.608348 O\n0.909553 0.348618 0.108348 O\n0.409553 0.651382 0.391652 O\n0.087881 0.314225 0.892317 O\n0.587881 0.685775 0.607683 O\n0.912119 0.685775 0.107683 O\n0.412119 0.314225 0.392317 O\n0.111627 0.749847 0.387985 O\n0.611627 0.250153 0.112015 O\n0.888373 0.250153 0.612015 O\n0.388373 0.749847 0.887985 O\n0.063455 0.250445 0.436550 O\n0.563455 0.749555 0.063450 O\n0.936545 0.749555 0.563450 O\n0.436545 0.250445 0.936550 O\n0.468932 0.131114 0.747072 O\n0.968932 0.868886 0.752928 O\n0.531068 0.868886 0.252928 O\n0.031068 0.131114 0.247072 O\n0.467305 0.392972 0.760011 O\n0.967305 0.607028 0.739989 O\n0.532695 0.607028 0.239989 O\n0.032695 0.392972 0.260011 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Na",
"Si",
"O"
],
"chemical_system": "Na-O-Si",
"density": 1.8933581114335283,
"density_atomic": 0.05964780129203617,
"volume": 1341.206184756405,
"volume_molar": 10.096165540982046,
"formula_full": "Na8 Si16 O56",
"formula_reduced": "NaSi2O7",
"formula_anonymous": "AB2C7",
"energy": -488.88440402,
"energy_per_atom": -6.11105505025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.86840402,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7392794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.499000Z",
"spacegroup": 14
},
{
"id": "mp-1021423",
"created_at": "2022-09-04T14:40:28.867182Z",
"structure_string": "K1 Mg6 Ti1\n1.0\n6.712837 0.000000 0.000000\n0.000000 6.712837 0.000000\n0.000000 0.000000 4.531061\nK Mg Ti\n1 6 1\ndirect\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.279369 0.720631 0.000000 Mg\n0.720631 0.279369 0.000000 Mg\n0.279369 0.279369 0.000000 Mg\n0.720631 0.720631 0.000000 Mg\n0.500000 0.500000 0.500000 Ti\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Mg",
"Ti"
],
"chemical_system": "K-Mg-Ti",
"density": 1.8932640687305922,
"density_atomic": 0.039181212753646,
"volume": 204.17948903982207,
"volume_molar": 15.369970291283572,
"formula_full": "K1 Mg6 Ti1",
"formula_reduced": "KMg6Ti",
"formula_anonymous": "ABC6",
"energy": -16.70989096,
"energy_per_atom": -2.08873637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.70989096,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.047211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.499000Z",
"spacegroup": 123
},
{
"id": "mp-1203628",
"created_at": "2022-09-04T14:41:59.228153Z",
"structure_string": "Ni3 P4 H48 N2 O30\n1.0\n-0.021586 0.000000 -6.213294\n0.000000 -7.007455 0.000000\n-17.249812 3.503728 0.353111\nNi P H N O\n3 4 48 2 30\ndirect\n0.750480 0.166555 0.333109 Ni\n0.249520 0.833445 0.666891 Ni\n0.000000 0.500000 0.000000 Ni\n0.344675 0.048340 0.096680 P\n0.655325 0.951660 0.903320 P\n0.369896 0.704301 0.408601 P\n0.630104 0.295699 0.591399 P\n0.319335 0.007772 0.015544 H\n0.680665 0.992228 0.984456 H\n0.577763 0.720823 0.441646 H\n0.422237 0.279177 0.558354 H\n0.381670 0.319682 0.406375 H\n0.381670 0.086693 0.406375 H\n0.618330 0.680318 0.593625 H\n0.618330 0.913307 0.593625 H\n0.796972 0.430028 0.464516 H\n0.796972 0.034488 0.464516 H\n0.203028 0.569972 0.535484 H\n0.203028 0.965512 0.535484 H\n0.998661 0.458782 0.413946 H\n0.998661 0.955164 0.413946 H\n0.001339 0.541218 0.586054 H\n0.001339 0.044836 0.586054 H\n0.190226 0.154800 0.309599 H\n0.809774 0.845200 0.690401 H\n0.079233 0.111935 0.223870 H\n0.920767 0.888065 0.776130 H\n0.561241 0.822547 0.284295 H\n0.561241 0.461748 0.284295 H\n0.438759 0.177453 0.715705 H\n0.438759 0.538252 0.715705 H\n0.585396 0.903837 0.206697 H\n0.585396 0.302861 0.206697 H\n0.414604 0.096163 0.793303 H\n0.414604 0.697139 0.793303 H\n0.039196 0.773914 0.909478 H\n0.039196 0.135564 0.909478 H\n0.960804 0.226086 0.090522 H\n0.960804 0.864436 0.090522 H\n0.280988 0.704149 0.919312 H\n0.280988 0.215163 0.919312 H\n0.719012 0.295851 0.080688 H\n0.719012 0.784837 0.080688 H\n0.348966 0.661848 0.090196 H\n0.348966 0.428348 0.090196 H\n0.651034 0.338152 0.909804 H\n0.651034 0.571652 0.909804 H\n0.158138 0.634658 0.269316 H\n0.841862 0.365342 0.730684 H\n0.922387 0.503181 0.244783 H\n0.922387 0.741602 0.244783 H\n0.077613 0.496819 0.755217 H\n0.077613 0.258398 0.755217 H\n0.059695 0.588271 0.176543 H\n0.940305 0.411729 0.823457 H\n0.017209 0.617087 0.234175 N\n0.982791 0.382913 0.765825 N\n0.470353 0.876580 0.118674 O\n0.470353 0.242094 0.118674 O\n0.529647 0.123420 0.881326 O\n0.529647 0.757906 0.881326 O\n0.113572 0.064113 0.128227 O\n0.886428 0.935887 0.871773 O\n0.399375 0.659784 0.319567 O\n0.600625 0.340216 0.680433 O\n0.257903 0.902204 0.436871 O\n0.257903 0.534667 0.436871 O\n0.742097 0.097796 0.563129 O\n0.742097 0.465333 0.563129 O\n0.433234 0.189003 0.378006 O\n0.566766 0.810997 0.621994 O\n0.843989 0.418326 0.409838 O\n0.843989 0.991512 0.409838 O\n0.156011 0.581674 0.590162 O\n0.156011 0.008488 0.590162 O\n0.051519 0.140464 0.280928 O\n0.948481 0.859536 0.719072 O\n0.657200 0.904176 0.258133 O\n0.657200 0.353958 0.258133 O\n0.342800 0.095825 0.741867 O\n0.342800 0.646042 0.741867 O\n0.128966 0.673628 0.928174 O\n0.128966 0.254546 0.928174 O\n0.871034 0.326372 0.071826 O\n0.871034 0.745454 0.071826 O\n0.262755 0.538476 0.076951 O\n0.737245 0.461524 0.923049 O\n",
"nsites": 87,
"nelements": 5,
"elements": [
"Ni",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-Ni-O-P",
"density": 1.8932319438171858,
"density_atomic": 0.11583019300795011,
"volume": 751.0994995409243,
"volume_molar": 5.199111391955174,
"formula_full": "Ni3 P4 H48 N2 O30",
"formula_reduced": "Ni3P4H48(NO15)2",
"formula_anonymous": "A2B3C4D30E48",
"energy": -482.97663988,
"energy_per_atom": -5.551455630804598,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.74363988,
"band_gap": 5.0467,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0003529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.880000Z",
"spacegroup": 12
},
{
"id": "mp-1210339",
"created_at": "2022-09-04T14:39:16.208861Z",
"structure_string": "Ni4 C16\n1.0\n4.893026 0.000000 0.000000\n0.000000 4.893026 0.000000\n0.000000 0.000000 15.641452\nNi C\n4 16\ndirect\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.000000 0.370213 0.250194 C\n0.000000 0.629787 0.749806 C\n0.000000 0.629787 0.250194 C\n0.629787 0.000000 0.750194 C\n0.000000 0.370213 0.749806 C\n0.370213 0.000000 0.249806 C\n0.370213 0.000000 0.750194 C\n0.629787 0.000000 0.249806 C\n0.370027 0.500000 0.500000 C\n0.629973 0.500000 0.500000 C\n0.500000 0.370027 0.000000 C\n0.500000 0.629973 0.000000 C\n0.129422 0.000000 0.000000 C\n0.870578 0.000000 0.000000 C\n0.000000 0.129422 0.500000 C\n0.000000 0.870578 0.500000 C\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ni",
"C"
],
"chemical_system": "C-Ni",
"density": 1.8931660716798682,
"density_atomic": 0.0534069630062356,
"volume": 374.48300510300265,
"volume_molar": 11.2759468447904,
"formula_full": "Ni4 C16",
"formula_reduced": "NiC4",
"formula_anonymous": "AB4",
"energy": -136.34193413,
"energy_per_atom": -6.8170967065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.34193413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0008221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.513000Z",
"spacegroup": 131
},
{
"id": "mp-1180596",
"created_at": "2022-09-04T14:47:13.844646Z",
"structure_string": "Li4 C1 O4\n1.0\n2.798784 3.805383 0.000000\n-2.798784 3.805383 0.000000\n0.000000 1.716001 4.273206\nLi C O\n4 1 4\ndirect\n0.647778 0.647778 0.530163 Li\n0.136927 0.650577 0.055978 Li\n0.650577 0.136927 0.055978 Li\n0.241416 0.241416 0.706091 Li\n0.041328 0.041328 0.438505 C\n0.225120 0.225120 0.187699 O\n0.819191 0.232523 0.626631 O\n0.232523 0.819191 0.626631 O\n0.902669 0.902669 0.314114 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 1.8931235524750434,
"density_atomic": 0.09887600893219292,
"volume": 91.02309141717087,
"volume_molar": 6.090598543606121,
"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -54.62646968,
"energy_per_atom": -6.069607742222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.87846968,
"band_gap": 4.0021,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.160000Z",
"spacegroup": 8
},
{
"id": "mp-1222268",
"created_at": "2022-09-04T14:39:22.491957Z",
"structure_string": "Mg2 As2 H32 N2 O20\n1.0\n6.178190 0.000000 0.000000\n0.000000 7.141576 0.000000\n0.000000 7.010128 11.504800\nMg As H N O\n2 2 32 2 20\ndirect\n0.624917 0.623459 0.875310 Mg\n0.375083 0.623459 0.375310 Mg\n0.004800 0.997212 0.503781 As\n0.995200 0.997212 0.003781 As\n0.605627 0.798951 0.017116 H\n0.608740 0.166127 0.017214 H\n0.391260 0.166127 0.517214 H\n0.394373 0.798951 0.517116 H\n0.771083 0.213337 0.278270 H\n0.228917 0.213337 0.778270 H\n0.830348 0.014835 0.803817 H\n0.824085 0.378390 0.800892 H\n0.175915 0.378390 0.300892 H\n0.169652 0.014835 0.303817 H\n0.364042 0.732085 0.005953 H\n0.368921 0.257001 0.008590 H\n0.631079 0.257001 0.508590 H\n0.635958 0.732085 0.505953 H\n0.790005 0.017600 0.686204 H\n0.789620 0.610475 0.684822 H\n0.210380 0.610475 0.184822 H\n0.209995 0.017600 0.186204 H\n0.289683 0.793273 0.705758 H\n0.710317 0.793273 0.205758 H\n0.001060 0.618163 0.994866 H\n0.003314 0.392483 0.994483 H\n0.996686 0.392483 0.494483 H\n0.998940 0.618163 0.494866 H\n0.181156 0.665839 0.833319 H\n0.818844 0.665839 0.333319 H\n0.537417 0.370436 0.239240 H\n0.523412 0.116093 0.262757 H\n0.476588 0.116093 0.762757 H\n0.462583 0.370436 0.739240 H\n0.645236 0.310766 0.144571 H\n0.354764 0.310766 0.644571 H\n0.622826 0.252998 0.232008 N\n0.377174 0.252998 0.732008 N\n0.320121 0.707189 0.791716 O\n0.679879 0.707189 0.291716 O\n0.016964 0.145827 0.353841 O\n0.983036 0.145827 0.853841 O\n0.263952 0.941905 0.560333 O\n0.736048 0.941905 0.060333 O\n0.875647 0.149210 0.552104 O\n0.878373 0.749445 0.551442 O\n0.121627 0.749445 0.051442 O\n0.124353 0.149210 0.052104 O\n0.943485 0.546425 0.952455 O\n0.056515 0.546425 0.452455 O\n0.518912 0.713465 0.990405 O\n0.524576 0.304533 0.995357 O\n0.475424 0.304533 0.495357 O\n0.481088 0.713465 0.490405 O\n0.732576 0.952548 0.768151 O\n0.726575 0.510129 0.765025 O\n0.273425 0.510129 0.265025 O\n0.267424 0.952548 0.268151 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Mg",
"As",
"H",
"N",
"O"
],
"chemical_system": "As-H-Mg-N-O",
"density": 1.8931049806553122,
"density_atomic": 0.11425983638475629,
"volume": 507.61494008001165,
"volume_molar": 5.270566588001373,
"formula_full": "Mg2 As2 H32 N2 O20",
"formula_reduced": "MgAsH16NO10",
"formula_anonymous": "ABCD10E16",
"energy": -316.45536773,
"energy_per_atom": -5.456127029827586,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.99336773,
"band_gap": 4.4927,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.736000Z",
"spacegroup": 7
},
{
"id": "mp-1016058",
"created_at": "2022-09-04T14:39:09.943649Z",
"structure_string": "Cr4 N8\n1.0\n-2.797054 4.588379 5.468736\n2.797054 -4.588379 5.468736\n2.797054 4.588379 -5.468736\nCr N\n4 8\ndirect\n0.755533 0.900271 0.853631 Cr\n0.244467 0.098098 0.144738 Cr\n0.453360 0.598098 0.853631 Cr\n0.546640 0.400271 0.144738 Cr\n0.659341 0.691814 0.500646 N\n0.340659 0.841305 0.032473 N\n0.308832 0.341305 0.500646 N\n0.691168 0.191814 0.032473 N\n0.658848 0.738676 0.897524 N\n0.341152 0.238676 0.079828 N\n0.000000 0.974416 0.974416 N\n0.500000 0.474416 0.974416 N\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 1.8929692574656924,
"density_atomic": 0.0427439016369953,
"volume": 280.74180269996396,
"volume_molar": 14.088888775627757,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -106.51003387,
"energy_per_atom": -8.875836155833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.62203387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.288000Z",
"spacegroup": 46
},
{
"id": "mp-1229317",
"created_at": "2022-09-04T14:48:24.201368Z",
"structure_string": "Cd6 H72 C20 N10 Cl22\n1.0\n5.762105 -9.118571 0.000000\n5.762105 9.118571 0.000000\n0.000000 0.000000 15.922102\nCd H C N Cl\n6 72 20 10 22\ndirect\n0.026279 0.026279 0.249794 Cd\n0.973721 0.973721 0.749794 Cd\n0.201252 0.401102 0.248810 Cd\n0.598898 0.798748 0.748810 Cd\n0.798748 0.598898 0.748810 Cd\n0.401102 0.201252 0.248810 Cd\n0.082484 0.705354 0.577782 H\n0.294552 0.917454 0.422221 H\n0.082546 0.705448 0.922221 H\n0.294646 0.917516 0.077782 H\n0.917454 0.294552 0.422221 H\n0.705354 0.082484 0.577782 H\n0.917516 0.294646 0.077782 H\n0.705448 0.082546 0.922221 H\n0.708435 0.407670 0.249774 H\n0.592330 0.291565 0.749774 H\n0.291565 0.592330 0.749774 H\n0.407670 0.708435 0.249774 H\n0.492454 0.395719 0.420873 H\n0.588725 0.490438 0.557454 H\n0.509562 0.411275 0.057454 H\n0.604281 0.507546 0.920873 H\n0.490438 0.588725 0.557454 H\n0.395719 0.492454 0.420873 H\n0.507546 0.604281 0.920873 H\n0.411275 0.509562 0.057454 H\n0.071620 0.898104 0.449341 H\n0.101934 0.928484 0.550643 H\n0.071516 0.898066 0.050643 H\n0.101896 0.928380 0.949341 H\n0.928484 0.101934 0.550643 H\n0.898104 0.071620 0.449341 H\n0.928380 0.101896 0.949341 H\n0.898066 0.071516 0.050643 H\n0.818388 0.472457 0.382229 H\n0.527540 0.181771 0.617801 H\n0.818229 0.472460 0.117801 H\n0.527543 0.181612 0.882229 H\n0.181771 0.527540 0.617801 H\n0.472457 0.818388 0.382229 H\n0.181612 0.527543 0.882229 H\n0.472460 0.818229 0.117801 H\n0.978523 0.574255 0.330032 H\n0.425793 0.021383 0.669884 H\n0.978617 0.574207 0.169884 H\n0.425745 0.021477 0.830032 H\n0.021383 0.425793 0.669884 H\n0.574255 0.978523 0.330032 H\n0.021477 0.425745 0.830032 H\n0.574207 0.978617 0.169884 H\n0.087509 0.674282 0.466958 H\n0.325644 0.912275 0.533112 H\n0.087725 0.674356 0.033112 H\n0.325718 0.912491 0.966958 H\n0.912275 0.325644 0.533112 H\n0.674282 0.087509 0.466958 H\n0.912491 0.325718 0.966958 H\n0.674356 0.087725 0.033112 H\n0.943786 0.693531 0.512772 H\n0.306336 0.055941 0.487305 H\n0.944059 0.693664 0.987305 H\n0.306469 0.056214 0.012772 H\n0.055941 0.306336 0.487305 H\n0.693531 0.943786 0.512772 H\n0.056214 0.306469 0.012772 H\n0.693664 0.944059 0.987305 H\n0.843733 0.373181 0.249950 H\n0.626819 0.156267 0.749950 H\n0.156267 0.626819 0.749950 H\n0.373181 0.843733 0.249950 H\n0.839489 0.624217 0.325360 H\n0.375890 0.160722 0.674545 H\n0.839278 0.624110 0.174545 H\n0.375783 0.160511 0.825360 H\n0.160722 0.375890 0.674545 H\n0.624217 0.839489 0.325360 H\n0.160511 0.375783 0.825360 H\n0.624110 0.839278 0.174545 H\n0.457289 0.457289 0.545026 C\n0.574942 0.574942 0.501446 C\n0.425058 0.425058 0.001446 C\n0.542711 0.542711 0.045026 C\n0.866462 0.537341 0.327738 C\n0.462545 0.133436 0.672192 C\n0.866564 0.537455 0.172192 C\n0.462659 0.133538 0.827738 C\n0.133436 0.462545 0.672192 C\n0.537341 0.866462 0.327738 C\n0.133538 0.462659 0.827738 C\n0.537455 0.866564 0.172192 C\n0.054886 0.726842 0.515066 C\n0.273079 0.944886 0.484988 C\n0.055114 0.726921 0.984988 C\n0.273158 0.945114 0.015066 C\n0.944886 0.273079 0.484988 C\n0.726842 0.054886 0.515066 C\n0.945114 0.273158 0.015066 C\n0.726921 0.055114 0.984988 C\n0.814966 0.454291 0.249948 N\n0.545709 0.185034 0.749948 N\n0.185034 0.545709 0.749948 N\n0.454291 0.814966 0.249948 N\n0.121763 0.878147 0.500005 N\n0.121853 0.878237 0.000005 N\n0.878147 0.121763 0.500005 N\n0.878237 0.121853 0.000005 N\n0.466205 0.466205 0.452250 N\n0.533795 0.533795 0.952250 N\n0.481353 0.481353 0.251543 Cl\n0.518647 0.518647 0.751543 Cl\n0.929971 0.228143 0.250372 Cl\n0.771857 0.070029 0.750372 Cl\n0.070029 0.771857 0.750372 Cl\n0.228143 0.929971 0.250372 Cl\n0.204978 0.204978 0.140798 Cl\n0.792708 0.792708 0.861956 Cl\n0.207292 0.207292 0.361956 Cl\n0.795022 0.795022 0.640798 Cl\n0.888954 0.888954 0.374497 Cl\n0.111759 0.111759 0.624678 Cl\n0.888241 0.888241 0.124678 Cl\n0.111046 0.111046 0.874497 Cl\n0.228923 0.560857 0.374523 Cl\n0.437415 0.773669 0.626228 Cl\n0.226331 0.562585 0.126228 Cl\n0.439143 0.771077 0.874523 Cl\n0.773669 0.437415 0.626228 Cl\n0.560857 0.228923 0.374523 Cl\n0.771077 0.439143 0.874523 Cl\n0.562585 0.226331 0.126228 Cl\n",
"nsites": 130,
"nelements": 5,
"elements": [
"Cd",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-H-N",
"density": 1.8928938859549471,
"density_atomic": 0.07769713463841407,
"volume": 1673.1633747498197,
"volume_molar": 7.75078873632311,
"formula_full": "Cd6 H72 C20 N10 Cl22",
"formula_reduced": "Cd3H36C10N5Cl11",
"formula_anonymous": "A3B5C10D11E36",
"energy": -613.35999128,
"energy_per_atom": -4.718153779076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.85199128,
"band_gap": 2.1286,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.039927,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:34.010000Z",
"spacegroup": 36
},
{
"id": "mp-1028210",
"created_at": "2022-09-04T14:42:52.632694Z",
"structure_string": "Mg14 Al1 Si1\n1.0\n6.249853 0.000000 -0.000000\n-3.124927 5.412531 -0.000000\n0.000000 0.000000 10.252569\nMg Al Si\n14 1 1\ndirect\n0.166916 0.833458 0.125000 Mg\n0.166204 0.833101 0.625000 Mg\n0.666542 0.333084 0.125000 Mg\n0.666899 0.333796 0.625000 Mg\n0.666542 0.833458 0.125000 Mg\n0.666899 0.833101 0.625000 Mg\n0.332413 0.167587 0.375213 Mg\n0.332413 0.167587 0.874787 Mg\n0.332413 0.664826 0.375213 Mg\n0.332413 0.664826 0.874787 Mg\n0.835174 0.167587 0.375213 Mg\n0.835174 0.167587 0.874787 Mg\n0.833333 0.666667 0.374627 Mg\n0.833333 0.666667 0.875373 Mg\n0.166667 0.333333 0.125000 Al\n0.166667 0.333333 0.625000 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Si"
],
"chemical_system": "Al-Mg-Si",
"density": 1.8928391152870465,
"density_atomic": 0.0461335720330119,
"volume": 346.81901476328005,
"volume_molar": 13.053705782181192,
"formula_full": "Mg14 Al1 Si1",
"formula_reduced": "Mg14AlSi",
"formula_anonymous": "ABC14",
"energy": -31.20181112,
"energy_per_atom": -1.950113195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.27281112,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.515000Z",
"spacegroup": 187
},
{
"id": "mp-559374",
"created_at": "2022-09-04T14:47:56.930010Z",
"structure_string": "Ti1 S3\n1.0\n3.615248 -6.012929 0.000000\n3.615248 6.012929 0.000000\n-6.385537 0.000000 2.906930\nTi S\n1 3\ndirect\n0.999903 0.999903 0.999903 Ti\n0.677269 0.411414 0.411414 S\n0.411414 0.677269 0.411414 S\n0.411414 0.411414 0.677269 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"S"
],
"chemical_system": "S-Ti",
"density": 1.8928220970873022,
"density_atomic": 0.03164982051127242,
"volume": 126.38302320151729,
"volume_molar": 19.027408884847073,
"formula_full": "Ti1 S3",
"formula_reduced": "TiS3",
"formula_anonymous": "AB3",
"energy": -23.50746311,
"energy_per_atom": -5.8768657775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.99846311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.845000Z",
"spacegroup": 160
},
{
"id": "mp-1196329",
"created_at": "2022-09-04T14:40:16.616522Z",
"structure_string": "K4 As2 H26 O20\n1.0\n-4.673974 -4.764746 0.000000\n-4.673974 4.764746 0.000000\n0.615799 0.000000 -12.851048\nK As H O\n4 2 26 20\ndirect\n0.099868 0.362249 0.403445 K\n0.362249 0.099868 0.903445 K\n0.612929 0.090663 0.618609 K\n0.090663 0.612929 0.118609 K\n0.979215 0.648499 0.658897 As\n0.648499 0.979215 0.158897 As\n0.703306 0.563766 0.550612 H\n0.563766 0.703306 0.050612 H\n0.378031 0.655721 0.570991 H\n0.655721 0.378031 0.070991 H\n0.433483 0.716789 0.458289 H\n0.716789 0.433483 0.958289 H\n0.142917 0.068439 0.670197 H\n0.068439 0.142917 0.170197 H\n0.222847 0.297040 0.680403 H\n0.297040 0.222847 0.180403 H\n0.379151 0.790769 0.302992 H\n0.790769 0.379151 0.802992 H\n0.164820 0.823776 0.353905 H\n0.823776 0.164820 0.853905 H\n0.961211 0.924562 0.486653 H\n0.924562 0.961211 0.986653 H\n0.847903 0.941919 0.374582 H\n0.941919 0.847903 0.874582 H\n0.522251 0.106967 0.368545 H\n0.106967 0.522251 0.868545 H\n0.576728 0.328560 0.395938 H\n0.328560 0.576728 0.895938 H\n0.699586 0.622950 0.290945 H\n0.622950 0.699586 0.790945 H\n0.679924 0.400293 0.243242 H\n0.400293 0.679924 0.743242 H\n0.892703 0.618088 0.782183 O\n0.618088 0.892703 0.282183 O\n0.958842 0.886561 0.617302 O\n0.886561 0.958842 0.117302 O\n0.826695 0.487854 0.572000 O\n0.487854 0.826695 0.072000 O\n0.214453 0.553530 0.648745 O\n0.553530 0.214453 0.148745 O\n0.492147 0.707160 0.529191 O\n0.707160 0.492147 0.029191 O\n0.252356 0.157475 0.699662 O\n0.157475 0.252356 0.199662 O\n0.259812 0.719844 0.329803 O\n0.719844 0.259812 0.829803 O\n0.976410 0.967318 0.413091 O\n0.967318 0.976410 0.913091 O\n0.496585 0.215532 0.420520 O\n0.215532 0.496585 0.920520 O\n0.745261 0.484331 0.300181 O\n0.484331 0.745261 0.800181 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"K",
"As",
"H",
"O"
],
"chemical_system": "As-H-K-O",
"density": 1.8927314190873876,
"density_atomic": 0.090846616261887,
"volume": 572.3933608060604,
"volume_molar": 6.62891036319916,
"formula_full": "K4 As2 H26 O20",
"formula_reduced": "K2AsH13O10",
"formula_anonymous": "AB2C10D13",
"energy": -277.44529838,
"energy_per_atom": -5.335486507307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.70529838,
"band_gap": 4.3998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0496852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.585000Z",
"spacegroup": 9
}
]
}