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=volume_molar&page=63",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=61",
"results": [
{
"id": "mp-707413",
"created_at": "2022-09-04T14:39:59.996223Z",
"structure_string": "Cu8 H96 N16 O16 F32\n1.0\n6.809620 -0.000086 -0.225178\n-0.000093 6.816450 -0.000303\n0.151201 -0.001339 30.287098\nCu H N O F\n8 96 16 16 32\ndirect\n0.618050 0.557947 0.812640 Cu\n0.118161 0.942075 0.312714 Cu\n0.381823 0.441956 0.187310 Cu\n0.881768 0.058032 0.687261 Cu\n0.141495 0.250904 0.937232 Cu\n0.641720 0.249137 0.437205 Cu\n0.858458 0.749241 0.062875 Cu\n0.358538 0.750970 0.562788 Cu\n0.746055 0.517506 0.904633 H\n0.246228 0.982655 0.404677 H\n0.253920 0.482428 0.095359 H\n0.753839 0.017474 0.595340 H\n0.513931 0.518267 0.906370 H\n0.013877 0.981820 0.406358 H\n0.485972 0.481697 0.093659 H\n0.986031 0.018201 0.593646 H\n0.627134 0.681608 0.720304 H\n0.127135 0.818202 0.220301 H\n0.372997 0.318363 0.279683 H\n0.872859 0.181828 0.779688 H\n0.631901 0.450088 0.719373 H\n0.132041 0.049997 0.219374 H\n0.368070 0.549842 0.280599 H\n0.867946 0.950005 0.780617 H\n0.891239 0.643188 0.971833 H\n0.391470 0.856702 0.471805 H\n0.108652 0.356855 0.028116 H\n0.608610 0.143365 0.528116 H\n0.886613 0.876130 0.970534 H\n0.386884 0.623996 0.470514 H\n0.113188 0.123727 0.029430 H\n0.613153 0.375960 0.529408 H\n0.022430 0.293848 0.846425 H\n0.522715 0.206339 0.346450 H\n0.977308 0.706157 0.153650 H\n0.477439 0.793756 0.653615 H\n0.253962 0.284324 0.843696 H\n0.753686 0.215695 0.343696 H\n0.746276 0.715674 0.156377 H\n0.246255 0.784278 0.656361 H\n0.649337 0.127997 0.021121 H\n0.149390 0.372066 0.521115 H\n0.350622 0.872110 0.978903 H\n0.850611 0.627935 0.478885 H\n0.661897 0.375131 0.019550 H\n0.161862 0.124818 0.519549 H\n0.338070 0.624750 0.980478 H\n0.838119 0.875193 0.480450 H\n0.514212 0.257491 0.982299 H\n0.014241 0.242519 0.482290 H\n0.485772 0.742570 0.017732 H\n0.985744 0.757477 0.517701 H\n0.759606 0.239522 0.977617 H\n0.259589 0.260491 0.477611 H\n0.240464 0.760513 0.022354 H\n0.740414 0.739483 0.522384 H\n0.993278 0.500357 0.770400 H\n0.493318 0.999666 0.270385 H\n0.006631 0.499679 0.229599 H\n0.506690 0.000347 0.729625 H\n0.077669 0.655206 0.729766 H\n0.577633 0.844860 0.229738 H\n0.922399 0.344822 0.270233 H\n0.422356 0.155224 0.770258 H\n0.108103 0.408564 0.725441 H\n0.608102 0.091473 0.225426 H\n0.891881 0.591432 0.274545 H\n0.391883 0.908480 0.774571 H\n0.237199 0.537870 0.764858 H\n0.737163 0.962119 0.264822 H\n0.762887 0.462100 0.235150 H\n0.262869 0.037813 0.735152 H\n0.744406 0.081745 0.896354 H\n0.244391 0.418287 0.396376 H\n0.255605 0.918340 0.103635 H\n0.755637 0.581645 0.603605 H\n0.498428 0.047400 0.896574 H\n0.998503 0.452540 0.396604 H\n0.501515 0.952633 0.103419 H\n0.001487 0.547387 0.603391 H\n0.641062 0.933618 0.858059 H\n0.141091 0.566349 0.358102 H\n0.358900 0.066303 0.141917 H\n0.858932 0.433666 0.641902 H\n0.596932 0.176632 0.854223 H\n0.096964 0.323370 0.354192 H\n0.403040 0.823396 0.145794 H\n0.903003 0.676722 0.645785 H\n0.233445 0.743560 0.852727 H\n0.733435 0.756475 0.352736 H\n0.766598 0.256439 0.147278 H\n0.266486 0.243582 0.647259 H\n0.985135 0.750939 0.853654 H\n0.485137 0.749083 0.353656 H\n0.014820 0.249035 0.146347 H\n0.514827 0.250963 0.646347 H\n0.111301 0.628212 0.894522 H\n0.611312 0.871771 0.394541 H\n0.888695 0.371803 0.105493 H\n0.388653 0.128234 0.605482 H\n0.118969 0.874787 0.892702 H\n0.618966 0.625227 0.392694 H\n0.881028 0.125246 0.107318 H\n0.381022 0.374760 0.607295 H\n0.646775 0.249315 0.999638 N\n0.146797 0.250686 0.499639 N\n0.353332 0.750688 0.000330 N\n0.853193 0.749315 0.500334 N\n0.103775 0.526439 0.747911 N\n0.603730 0.973585 0.247893 N\n0.896224 0.473602 0.252079 N\n0.396238 0.026388 0.752093 N\n0.619333 0.061082 0.875951 N\n0.119329 0.438781 0.375945 N\n0.380679 0.938818 0.124075 N\n0.880674 0.561221 0.624056 N\n0.113174 0.748674 0.873818 N\n0.613193 0.751348 0.373810 N\n0.886815 0.251357 0.126213 N\n0.386767 0.248681 0.626205 N\n0.625801 0.557588 0.887769 O\n0.125832 0.941986 0.387649 O\n0.374147 0.442573 0.112297 O\n0.874151 0.057581 0.612357 O\n0.590948 0.563840 0.737586 O\n0.090561 0.936169 0.237701 O\n0.409077 0.436120 0.262402 O\n0.909159 0.063867 0.762330 O\n0.143307 0.239043 0.010482 O\n0.643447 0.261060 0.510594 O\n0.856964 0.760906 0.989345 O\n0.356699 0.739074 0.489376 O\n0.142523 0.246942 0.862728 O\n0.642587 0.252994 0.362627 O\n0.857430 0.752568 0.137424 O\n0.357456 0.747381 0.637349 O\n0.387290 0.738550 0.812533 F\n0.888019 0.761979 0.312534 F\n0.612884 0.261315 0.187470 F\n0.111791 0.238184 0.687435 F\n0.847840 0.376785 0.811523 F\n0.347133 0.122547 0.311543 F\n0.151837 0.623361 0.188462 F\n0.652859 0.877284 0.688400 F\n0.437735 0.326452 0.809836 F\n0.938458 0.172919 0.309874 F\n0.562537 0.673761 0.190132 F\n0.061897 0.827418 0.690121 F\n0.801271 0.785956 0.817245 F\n0.300689 0.714674 0.317225 F\n0.198498 0.213631 0.182775 F\n0.699119 0.285306 0.682756 F\n0.340932 0.033724 0.937262 F\n0.841966 0.467278 0.437276 F\n0.657875 0.967606 0.062758 F\n0.158351 0.532992 0.562691 F\n0.943167 0.465604 0.937204 F\n0.442214 0.033343 0.437167 F\n0.058205 0.533220 0.062874 F\n0.557669 0.966123 0.562821 F\n0.925871 0.057135 0.934477 F\n0.424646 0.443802 0.434471 F\n0.075504 0.943962 0.065553 F\n0.574981 0.556576 0.565469 F\n0.350422 0.451359 0.942033 F\n0.851502 0.047615 0.442010 F\n0.648326 0.547368 0.058035 F\n0.148823 0.952038 0.558003 F\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Cu",
"H",
"N",
"O",
"F"
],
"chemical_system": "Cu-F-H-N-O",
"density": 1.9995897906346656,
"density_atomic": 0.11948098674666409,
"volume": 1406.081457598027,
"volume_molar": 5.04025027242934,
"formula_full": "Cu8 H96 N16 O16 F32",
"formula_reduced": "CuH12N2(OF2)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -836.2986823600002,
"energy_per_atom": -4.977968347380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -804.74668236,
"band_gap": 0.2171,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.01132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.495000Z",
"spacegroup": 14
},
{
"id": "mp-756913",
"created_at": "2022-09-04T14:46:41.791906Z",
"structure_string": "Li7 Ni5 O12\n1.0\n5.770971 0.000000 0.000000\n-1.438886 6.204074 0.000000\n-2.879429 -1.428539 5.610752\nLi Ni O\n7 5 12\ndirect\n0.248285 0.669559 0.164659 Li\n0.000000 0.000000 0.000000 Li\n0.746780 0.997947 0.496752 Li\n0.752569 0.672822 0.164337 Li\n0.751715 0.330441 0.835341 Li\n0.253220 0.002053 0.503248 Li\n0.247431 0.327178 0.835663 Li\n0.000456 0.667907 0.669381 Ni\n0.503596 0.666541 0.670753 Ni\n0.500000 0.000000 0.000000 Ni\n0.496404 0.333459 0.329247 Ni\n0.999544 0.332093 0.330619 Ni\n0.861558 0.662893 0.887195 O\n0.391807 0.019347 0.239424 O\n0.608193 0.980653 0.760576 O\n0.379523 0.687334 0.918815 O\n0.856125 0.017948 0.238600 O\n0.869205 0.347961 0.561786 O\n0.143875 0.982052 0.761400 O\n0.138442 0.337107 0.112805 O\n0.374644 0.349715 0.579527 O\n0.625356 0.650285 0.420473 O\n0.620477 0.312666 0.081185 O\n0.130795 0.652039 0.438214 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.414499586178235,
"density_atomic": 0.11947149756364812,
"volume": 200.8847339275551,
"volume_molar": 5.040650601028685,
"formula_full": "Li7 Ni5 O12",
"formula_reduced": "Li7Ni5O12",
"formula_anonymous": "A5B7C12",
"energy": -138.11143815,
"energy_per_atom": -5.75464325625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.16243815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0002996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.590000Z",
"spacegroup": 2
},
{
"id": "mp-29145",
"created_at": "2022-09-04T14:45:14.046971Z",
"structure_string": "H12 N4\n1.0\n5.116347 0.000000 0.000000\n0.000000 5.116347 0.000000\n0.000000 0.000000 5.116347\nH N\n12 4\ndirect\n0.138352 0.729507 0.601755 H\n0.638352 0.770493 0.398245 H\n0.861648 0.229507 0.898245 H\n0.770493 0.398245 0.638352 H\n0.361648 0.270493 0.101755 H\n0.101755 0.361648 0.270493 H\n0.270493 0.101755 0.361648 H\n0.229507 0.898245 0.861648 H\n0.601755 0.138352 0.729507 H\n0.729507 0.601755 0.138352 H\n0.398245 0.638352 0.770493 H\n0.898245 0.861648 0.229507 H\n0.798171 0.701829 0.298171 N\n0.701829 0.298171 0.798171 N\n0.298171 0.798171 0.701829 N\n0.201829 0.201829 0.201829 N\n",
"nsites": 16,
"nelements": 2,
"elements": [
"H",
"N"
],
"chemical_system": "H-N",
"density": 0.8446115636662197,
"density_atomic": 0.1194648131866653,
"volume": 133.93064931177514,
"volume_molar": 5.04093263896067,
"formula_full": "H12 N4",
"formula_reduced": "H3N",
"formula_anonymous": "AB3",
"energy": -80.82159538,
"energy_per_atom": -5.05134971125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.37759538,
"band_gap": 4.3412,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.525000Z",
"spacegroup": 198
},
{
"id": "mp-1181559",
"created_at": "2022-09-04T14:39:40.844309Z",
"structure_string": "H80 N16 O16\n1.0\n6.944194 0.000000 0.000000\n0.000000 6.998035 0.000000\n0.000000 0.000000 19.292906\nH N O\n80 16 16\ndirect\n0.471216 0.335853 0.536096 H\n0.528784 0.164147 0.036096 H\n0.028784 0.835853 0.463904 H\n0.971216 0.664147 0.963904 H\n0.528784 0.664147 0.463904 H\n0.471216 0.835853 0.963904 H\n0.971216 0.164147 0.536096 H\n0.028784 0.335853 0.036096 H\n0.635086 0.170584 0.545058 H\n0.364914 0.329416 0.045058 H\n0.864914 0.670584 0.454942 H\n0.135086 0.829416 0.954942 H\n0.364914 0.829416 0.454942 H\n0.635086 0.670584 0.954942 H\n0.135086 0.329416 0.545058 H\n0.864914 0.170584 0.045058 H\n0.657491 0.332995 0.482861 H\n0.342509 0.167005 0.982861 H\n0.842509 0.832995 0.517139 H\n0.157491 0.667005 0.017139 H\n0.342509 0.667005 0.517139 H\n0.657491 0.832995 0.017139 H\n0.157491 0.167005 0.482861 H\n0.842509 0.332995 0.982861 H\n0.754434 0.666551 0.625610 H\n0.245566 0.833449 0.125610 H\n0.745566 0.166551 0.374390 H\n0.254434 0.333449 0.874390 H\n0.245566 0.333449 0.374390 H\n0.754434 0.166551 0.874390 H\n0.254434 0.833449 0.625610 H\n0.745566 0.666551 0.125610 H\n0.736294 0.455913 0.593358 H\n0.263706 0.044087 0.093358 H\n0.763706 0.955913 0.406642 H\n0.236294 0.544087 0.906642 H\n0.263706 0.544087 0.406642 H\n0.736294 0.955913 0.906642 H\n0.236294 0.044087 0.593358 H\n0.763706 0.455913 0.093358 H\n0.541780 0.411617 0.695888 H\n0.458220 0.088383 0.195888 H\n0.958220 0.911617 0.304112 H\n0.041780 0.588383 0.804112 H\n0.458220 0.588383 0.304112 H\n0.541780 0.911617 0.804112 H\n0.041780 0.088383 0.695888 H\n0.958220 0.411617 0.195888 H\n0.374751 0.387229 0.756584 H\n0.625249 0.112771 0.256584 H\n0.125249 0.887229 0.243416 H\n0.874751 0.612771 0.743416 H\n0.625249 0.612771 0.243416 H\n0.374751 0.887229 0.743416 H\n0.874751 0.112771 0.756584 H\n0.125249 0.387229 0.256584 H\n0.386159 0.233681 0.691427 H\n0.613841 0.266319 0.191427 H\n0.113841 0.733681 0.308573 H\n0.886159 0.766319 0.808573 H\n0.613841 0.766319 0.308573 H\n0.386159 0.733681 0.808573 H\n0.886159 0.266319 0.691427 H\n0.113841 0.233681 0.191427 H\n0.055193 0.571222 0.620768 H\n0.944807 0.928778 0.120768 H\n0.444807 0.071222 0.379232 H\n0.555193 0.428778 0.879232 H\n0.944807 0.428778 0.379232 H\n0.055193 0.071222 0.879232 H\n0.555193 0.928778 0.620768 H\n0.444807 0.571222 0.120768 H\n0.264921 0.514739 0.650722 H\n0.735079 0.985261 0.150722 H\n0.235079 0.014739 0.349278 H\n0.764921 0.485261 0.849278 H\n0.735079 0.485261 0.349278 H\n0.264921 0.014739 0.849278 H\n0.764921 0.985261 0.650722 H\n0.235079 0.514739 0.150722 H\n0.616159 0.312443 0.533419 N\n0.383841 0.187557 0.033419 N\n0.883841 0.812443 0.466581 N\n0.116159 0.687557 0.966581 N\n0.383841 0.687557 0.466581 N\n0.616159 0.812443 0.966581 N\n0.116159 0.187557 0.533419 N\n0.883841 0.312443 0.033419 N\n0.401163 0.374654 0.704529 N\n0.598837 0.125346 0.204529 N\n0.098837 0.874654 0.295471 N\n0.901163 0.625346 0.795471 N\n0.598837 0.625346 0.295471 N\n0.401163 0.874654 0.795471 N\n0.901163 0.125346 0.704529 N\n0.098837 0.374654 0.204529 N\n0.802514 0.532675 0.631331 O\n0.197486 0.967325 0.131331 O\n0.697486 0.032675 0.368669 O\n0.302514 0.467325 0.868669 O\n0.197486 0.467325 0.368669 O\n0.802514 0.032675 0.868669 O\n0.302514 0.967325 0.631331 O\n0.697486 0.532675 0.131331 O\n0.195629 0.592751 0.613559 O\n0.804371 0.907249 0.113559 O\n0.304371 0.092751 0.386441 O\n0.695629 0.407249 0.886441 O\n0.804371 0.407249 0.386441 O\n0.195629 0.092751 0.886441 O\n0.695629 0.907249 0.613559 O\n0.304371 0.592751 0.113559 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 0.9931376686713694,
"density_atomic": 0.11945997482736448,
"volume": 937.5525163290455,
"volume_molar": 5.041136806451528,
"formula_full": "H80 N16 O16",
"formula_reduced": "H5NO",
"formula_anonymous": "ABC5",
"energy": -572.82449626,
"energy_per_atom": -5.114504430892858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.05649626,
"band_gap": 4.7019,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003143,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.451000Z",
"spacegroup": 61
},
{
"id": "mp-1009488",
"created_at": "2022-09-04T14:42:29.646730Z",
"structure_string": "Ni1 N1\n1.0\n0.000000 2.030502 2.030502\n2.030502 0.000000 2.030502\n2.030502 2.030502 0.000000\nNi N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ni",
"N"
],
"chemical_system": "N-Ni",
"density": 7.210142452239533,
"density_atomic": 0.1194509849698783,
"volume": 16.74326922046173,
"volume_molar": 5.041516201409801,
"formula_full": "Ni1 N1",
"formula_reduced": "NiN",
"formula_anonymous": "AB",
"energy": -13.25114642,
"energy_per_atom": -6.62557321,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.89014642,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.809000Z",
"spacegroup": 225
},
{
"id": "mp-1095543",
"created_at": "2022-09-04T14:39:18.257192Z",
"structure_string": "Li2 B2 H8\n1.0\n2.789496 -2.815843 0.000000\n2.789496 2.815843 0.000000\n0.000000 0.000000 6.395167\nLi B H\n2 2 8\ndirect\n0.005481 0.005481 0.500000 Li\n0.005481 0.005481 0.000000 Li\n0.514749 0.981264 0.750000 B\n0.981264 0.514749 0.250000 B\n0.527330 0.163225 0.594836 H\n0.163225 0.527330 0.405164 H\n0.527330 0.163225 0.905164 H\n0.163225 0.527330 0.094836 H\n0.738911 0.773245 0.750000 H\n0.773245 0.738911 0.250000 H\n0.256414 0.810946 0.750000 H\n0.810946 0.256414 0.250000 H\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"B",
"H"
],
"chemical_system": "B-H-Li",
"density": 0.7201050747424012,
"density_atomic": 0.11944423158135294,
"volume": 100.46529531923736,
"volume_molar": 5.04180124922847,
"formula_full": "Li2 B2 H8",
"formula_reduced": "LiBH4",
"formula_anonymous": "ABC4",
"energy": -49.46790821,
"energy_per_atom": -4.1223256841666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.03590821,
"band_gap": 5.421900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006931,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.725000Z",
"spacegroup": 40
},
{
"id": "mp-697408",
"created_at": "2022-09-04T14:44:27.230195Z",
"structure_string": "H20 C4 N4 O10\n1.0\n3.805912 0.000000 0.000000\n0.000000 8.062578 0.000000\n0.000000 0.000000 10.370815\nH C N O\n20 4 4 10\ndirect\n0.437909 0.060143 0.645998 H\n0.437909 0.939857 0.354002 H\n0.562091 0.560143 0.854002 H\n0.562091 0.439857 0.145998 H\n0.709670 0.021779 0.776221 H\n0.709670 0.978221 0.223779 H\n0.290330 0.521779 0.723779 H\n0.290330 0.478221 0.276221 H\n0.367636 0.153025 0.791713 H\n0.367636 0.846975 0.208287 H\n0.632364 0.653025 0.708287 H\n0.632364 0.346975 0.291713 H\n0.725744 0.206752 0.700121 H\n0.725744 0.793248 0.299879 H\n0.274256 0.706752 0.799879 H\n0.274256 0.293248 0.200121 H\n0.029518 0.099497 0.483608 H\n0.029518 0.900503 0.516392 H\n0.970482 0.599497 0.016392 H\n0.970482 0.400503 0.983608 H\n0.930575 0.407405 0.523354 C\n0.930575 0.592595 0.476646 C\n0.069425 0.907405 0.976646 C\n0.069425 0.092595 0.023354 C\n0.558308 0.110138 0.727552 N\n0.558308 0.889862 0.272448 N\n0.441692 0.610138 0.772448 N\n0.441692 0.389862 0.227552 N\n0.858505 0.296985 0.440126 O\n0.858505 0.703015 0.559874 O\n0.141495 0.796985 0.059874 O\n0.141495 0.203015 0.940126 O\n0.999235 0.380255 0.641173 O\n0.999235 0.619745 0.358827 O\n0.000765 0.880255 0.858827 O\n0.000765 0.119745 0.141173 O\n0.179584 0.000000 0.500000 O\n0.820416 0.500000 0.000000 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.483070652906617,
"density_atomic": 0.11940926852098137,
"volume": 318.2332533368047,
"volume_molar": 5.043277489755204,
"formula_full": "H20 C4 N4 O10",
"formula_reduced": "H10C2N2O5",
"formula_anonymous": "A2B2C5D10",
"energy": -227.09034441,
"energy_per_atom": -5.976061695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.77634441000004,
"band_gap": 3.4173,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.578000Z",
"spacegroup": 18
},
{
"id": "mp-867664",
"created_at": "2022-09-04T14:39:41.762160Z",
"structure_string": "Li5 Co5 O10\n1.0\n4.949633 0.187690 0.042602\n-1.006710 4.899239 -0.136496\n-1.645142 -2.634445 6.906884\nLi Co O\n5 5 10\ndirect\n0.213037 0.914599 0.414704 Li\n0.391901 0.289084 0.779115 Li\n0.500000 0.500000 0.500000 Li\n0.608099 0.710916 0.220885 Li\n0.786963 0.085401 0.585296 Li\n0.102544 0.698500 0.694515 Co\n0.000000 0.500000 0.000000 Co\n0.697374 0.896950 0.898907 Co\n0.302626 0.103050 0.101093 Co\n0.897456 0.301500 0.305485 Co\n0.037815 0.081056 0.857600 O\n0.347545 0.726382 0.948594 O\n0.130325 0.323029 0.548411 O\n0.227509 0.472513 0.230618 O\n0.445949 0.890471 0.666357 O\n0.554051 0.109529 0.333643 O\n0.772491 0.527487 0.769382 O\n0.869675 0.676971 0.451589 O\n0.652455 0.273618 0.051406 O\n0.962185 0.918944 0.142400 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.851060819971266,
"density_atomic": 0.11939461381879095,
"volume": 167.51174412569938,
"volume_molar": 5.043896510390324,
"formula_full": "Li5 Co5 O10",
"formula_reduced": "LiCoO2",
"formula_anonymous": "ABC2",
"energy": -127.89441575,
"energy_per_atom": -6.3947207875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.83441575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9988689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.081000Z",
"spacegroup": 2
},
{
"id": "mp-1340071",
"created_at": "2022-09-04T14:45:57.914029Z",
"structure_string": "Li5 Co5 O10\n1.0\n4.953374 0.000000 0.000000\n-0.821485 4.935565 0.000000\n-1.684320 -2.750850 6.851842\nLi Co O\n5 5 10\ndirect\n0.798333 0.499895 0.414704 Li\n0.612786 0.509969 0.779115 Li\n0.000000 0.000000 0.500000 Li\n0.387214 0.490031 0.220885 Li\n0.201667 0.500105 0.585296 Li\n0.408029 0.003986 0.694515 Co\n0.000000 0.500000 0.000000 Co\n0.798467 0.998043 0.898907 Co\n0.201533 0.001957 0.101093 Co\n0.591971 0.996014 0.305485 Co\n0.180215 0.223455 0.857600 O\n0.398951 0.777789 0.948594 O\n0.581914 0.774618 0.548411 O\n0.996892 0.241895 0.230618 O\n0.779592 0.224114 0.666357 O\n0.220408 0.775886 0.333643 O\n0.003108 0.758105 0.769382 O\n0.418086 0.225382 0.451589 O\n0.601049 0.222211 0.051406 O\n0.819785 0.776545 0.142400 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.851059978444634,
"density_atomic": 0.11939459310708457,
"volume": 167.51177318441944,
"volume_molar": 5.043897385368836,
"formula_full": "Li5 Co5 O10",
"formula_reduced": "LiCoO2",
"formula_anonymous": "ABC2",
"energy": -99.32779552,
"energy_per_atom": -4.966389776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.26779552,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9490568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.557000Z",
"spacegroup": 2
},
{
"id": "mp-260",
"created_at": "2022-09-04T14:42:27.709486Z",
"structure_string": "Cr2 B2\n1.0\n1.463308 -3.925437 0.000000\n1.463308 3.925437 0.000000\n0.000000 0.000000 2.916397\nCr B\n2 2\ndirect\n0.854533 0.145467 0.750000 Cr\n0.145467 0.854533 0.250000 Cr\n0.564426 0.435574 0.750000 B\n0.435574 0.564426 0.250000 B\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cr",
"B"
],
"chemical_system": "B-Cr",
"density": 6.225689217418206,
"density_atomic": 0.11938770237206656,
"volume": 33.50428830210816,
"volume_molar": 5.044188505472919,
"formula_full": "Cr2 B2",
"formula_reduced": "CrB",
"formula_anonymous": "AB",
"energy": -34.74558514,
"energy_per_atom": -8.686396285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.74558514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067794,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.583000Z",
"spacegroup": 63
},
{
"id": "mp-705828",
"created_at": "2022-09-04T14:41:15.100287Z",
"structure_string": "Li23 Ni17 O40\n1.0\n2.425591 0.003269 4.349873\n3.024253 18.773000 46.439931\n-0.099241 -0.015904 14.507692\nLi Ni O\n23 17 40\ndirect\n0.500719 0.024855 0.249206 Li\n0.502803 0.125987 0.245149 Li\n0.499281 0.075145 0.750794 Li\n0.490317 0.225925 0.252101 Li\n0.000292 0.250320 0.498868 Li\n0.498241 0.177574 0.742516 Li\n0.500499 0.322861 0.256946 Li\n0.507240 0.274545 0.746456 Li\n0.503275 0.425303 0.245696 Li\n0.496023 0.374843 0.754197 Li\n0.492886 0.525847 0.252073 Li\n0.500180 0.477196 0.742429 Li\n0.499820 0.622804 0.257571 Li\n0.000000 0.550000 0.500000 Li\n0.507114 0.574153 0.747927 Li\n0.503977 0.725157 0.245803 Li\n0.496725 0.674697 0.754304 Li\n0.492760 0.825455 0.253544 Li\n0.999708 0.849680 0.501132 Li\n0.499501 0.777139 0.743054 Li\n0.501759 0.922426 0.257484 Li\n0.509683 0.874075 0.747899 Li\n0.497197 0.974013 0.754851 Li\n0.002812 0.999798 0.000817 Ni\n0.997188 0.100202 0.999183 Ni\n0.000000 0.050000 0.500000 Ni\n0.997044 0.199838 0.999717 Ni\n0.000950 0.150436 0.498383 Ni\n0.000062 0.400138 0.999560 Ni\n0.998034 0.299864 0.003135 Ni\n0.003553 0.349931 0.498119 Ni\n0.998818 0.500240 0.997590 Ni\n0.999938 0.699862 0.000440 Ni\n0.996805 0.450410 0.500624 Ni\n0.001182 0.599760 0.002410 Ni\n0.001966 0.800136 0.996865 Ni\n0.003195 0.649590 0.499376 Ni\n0.996447 0.750069 0.501881 Ni\n0.002956 0.900162 0.000283 Ni\n0.999050 0.949564 0.501617 Ni\n0.246214 0.015062 0.126111 O\n0.270112 0.114983 0.113022 O\n0.764387 0.036605 0.363920 O\n0.235613 0.063395 0.636080 O\n0.277578 0.210719 0.128127 O\n0.726790 0.139667 0.364963 O\n0.276648 0.318130 0.107941 O\n0.287766 0.158083 0.636016 O\n0.753786 0.084938 0.873889 O\n0.780993 0.235079 0.366101 O\n0.302941 0.411423 0.117090 O\n0.212954 0.264438 0.637858 O\n0.725242 0.342950 0.354990 O\n0.715523 0.182337 0.894311 O\n0.261155 0.363584 0.629303 O\n0.279804 0.511654 0.123672 O\n0.738236 0.436481 0.370581 O\n0.722863 0.287137 0.878767 O\n0.278189 0.617897 0.108295 O\n0.275998 0.457160 0.644387 O\n0.785682 0.535349 0.363711 O\n0.697696 0.389350 0.880266 O\n0.214318 0.564651 0.636289 O\n0.302304 0.710650 0.119734 O\n0.721811 0.482103 0.891705 O\n0.724002 0.642840 0.355613 O\n0.261764 0.663519 0.629419 O\n0.277137 0.812863 0.121233 O\n0.738845 0.736416 0.370697 O\n0.720196 0.588346 0.876328 O\n0.274758 0.757050 0.645010 O\n0.284477 0.917663 0.105689 O\n0.697059 0.688577 0.882910 O\n0.787046 0.835562 0.362142 O\n0.219007 0.864921 0.633899 O\n0.723352 0.781870 0.892059 O\n0.712234 0.941917 0.363984 O\n0.273210 0.960333 0.635037 O\n0.722422 0.889281 0.871873 O\n0.729888 0.985017 0.886978 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.453761707794264,
"density_atomic": 0.11937722690313124,
"volume": 670.1445667264165,
"volume_molar": 5.044631137969617,
"formula_full": "Li23 Ni17 O40",
"formula_reduced": "Li23Ni17O40",
"formula_anonymous": "A17B23C40",
"energy": -461.32955935,
"energy_per_atom": -5.766619491875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.65255934999993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0004241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.866000Z",
"spacegroup": 2
},
{
"id": "mp-1184546",
"created_at": "2022-09-04T14:40:54.392002Z",
"structure_string": "Ho1 B1 O3\n1.0\n3.472834 0.000000 0.000000\n0.000000 3.472834 0.000000\n0.000000 0.000000 3.472834\nHo B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ho\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": [
"Ho",
"B",
"O"
],
"chemical_system": "B-Ho-O",
"density": 8.870328944168055,
"density_atomic": 0.1193762494612987,
"volume": 41.8843783630594,
"volume_molar": 5.0446724429488405,
"formula_full": "Ho1 B1 O3",
"formula_reduced": "HoBO3",
"formula_anonymous": "ABC3",
"energy": -39.55089954,
"energy_per_atom": -7.910179908000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.48989954,
"band_gap": 2.6416000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013728,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.091000Z",
"spacegroup": 221
}
]
}