HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=chemical_system&page=993",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=chemical_system&page=991",
"results": [
{
"id": "jvasp-98052",
"created_at": "2022-09-04T14:36:04.997854Z",
"updated_at": "2022-09-04T14:36:04.997889Z",
"structure_string": "Ca8 B4 Cl4 O12\n1.0\n3.886988 0.000000 -0.541356\n0.000000 8.724066 0.000000\n0.044361 0.000000 12.303404\nCa B Cl O\n8 4 4 12\ndirect\n0.446507 0.621235 0.116772 Ca\n0.553493 0.378766 0.883227 Ca\n0.434345 0.115929 0.138033 Ca\n0.946507 0.878766 0.616772 Ca\n0.065655 0.615930 0.361966 Ca\n0.934345 0.384071 0.638033 Ca\n0.565655 0.884071 0.861966 Ca\n0.053493 0.121235 0.383228 Ca\n0.134101 0.634191 0.844352 B\n0.634101 0.865810 0.344352 B\n0.865899 0.365810 0.155647 B\n0.365899 0.134190 0.655647 B\n0.395293 0.626847 0.588114 Cl\n0.604708 0.373153 0.411886 Cl\n0.104707 0.126847 0.911886 Cl\n0.895293 0.873154 0.088114 Cl\n0.010255 0.490280 0.811624 O\n0.489745 0.990281 0.688375 O\n0.018206 0.770825 0.795171 O\n0.411804 0.641185 0.927805 O\n0.510255 0.009720 0.311624 O\n0.518207 0.729175 0.295171 O\n0.989745 0.509720 0.188375 O\n0.481793 0.270825 0.704828 O\n0.588196 0.358815 0.072194 O\n0.088196 0.141185 0.572194 O\n0.911804 0.858815 0.427805 O\n0.981794 0.229175 0.204828 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ca",
"B",
"Cl",
"O"
],
"chemical_system": "B-Ca-Cl-O",
"density": 2.7753990119268135,
"density_atomic": 0.06707838095184387,
"volume": 417.4221202521485,
"volume_molar": 8.977767016057447,
"formula_full": "Ca8 B4 Cl4 O12",
"formula_reduced": "Ca2BClO3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 1.3465068558333333,
"spacegroup": 14
},
{
"id": "jvasp-52575",
"created_at": "2022-09-04T14:35:40.985622Z",
"updated_at": "2022-09-04T14:35:40.985645Z",
"structure_string": "Ca2 Cu1 B2 H12 O12\n1.0\n-5.666363 -0.029947 0.002197\n-0.048046 -5.675248 0.053410\n2.687787 0.930102 7.548789\nCa Cu B H O\n2 1 2 12 12\ndirect\n0.777064 0.502947 0.760496 Ca\n0.222936 0.497054 0.239504 Ca\n0.000000 0.000000 0.000000 Cu\n0.249112 0.280522 0.590742 B\n0.750888 0.719480 0.409259 B\n0.517240 0.011753 0.386642 H\n0.957762 0.959068 0.631484 H\n0.792620 0.775178 0.170836 H\n0.308638 0.707553 0.956998 H\n0.190138 0.639247 0.619436 H\n0.556472 0.941055 0.894184 H\n0.691361 0.292449 0.043003 H\n0.207380 0.224824 0.829165 H\n0.443528 0.058946 0.105817 H\n0.042238 0.040933 0.368516 H\n0.482759 -0.011752 0.613359 H\n0.809862 0.360754 0.380564 H\n0.901839 0.789076 0.596547 O\n0.678898 0.823318 0.946191 O\n0.149456 0.691154 0.978467 O\n0.324055 0.532897 0.604462 O\n0.675945 0.467105 0.395538 O\n0.098161 0.210925 0.403454 O\n0.321102 0.176684 0.053810 O\n0.096817 0.239809 0.704561 O\n0.489946 0.158538 0.649434 O\n0.903183 0.760192 0.295439 O\n0.850544 0.308847 0.021535 O\n0.510054 0.841464 0.350567 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Ca",
"Cu",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-Cu-H-O",
"density": 2.5238163680896077,
"density_atomic": 0.11931514133542111,
"volume": 243.0538125791983,
"volume_molar": 5.047256108988244,
"formula_full": "Ca2 Cu1 B2 H12 O12",
"formula_reduced": "Ca2CuB2(HO)12",
"formula_anonymous": "AB2C2D12E12",
"energy_above_hull": 2.9331413260919543,
"spacegroup": 2
},
{
"id": "jvasp-45248",
"created_at": "2022-09-04T14:38:09.268957Z",
"updated_at": "2022-09-04T14:38:09.268972Z",
"structure_string": "Ca8 B4 N8 F4\n1.0\n3.651248 -0.000000 0.000000\n-0.000000 9.181739 0.000000\n0.000000 0.000000 9.987524\nCa B N F\n8 4 8 4\ndirect\n0.250000 0.676269 0.025788 Ca\n0.750000 0.823731 0.525788 Ca\n0.250000 0.176269 0.474211 Ca\n0.750000 0.323731 0.974211 Ca\n0.250000 0.525383 0.655958 Ca\n0.750000 0.474617 0.344042 Ca\n0.250000 0.025383 0.844041 Ca\n0.750000 0.974617 0.155958 Ca\n0.250000 0.235429 0.175835 B\n0.750000 0.764571 0.824165 B\n0.250000 0.735429 0.324165 B\n0.750000 0.264571 0.675834 B\n0.250000 0.653458 0.436513 N\n0.750000 0.346542 0.563487 N\n0.250000 0.153458 0.063487 N\n0.750000 0.178578 0.782581 N\n0.250000 0.321422 0.282581 N\n0.750000 0.678578 0.717418 N\n0.250000 0.821422 0.217419 N\n0.750000 0.846542 0.936513 N\n0.250000 0.459383 0.893765 F\n0.750000 0.540618 0.106234 F\n0.750000 0.040618 0.393766 F\n0.250000 0.959383 0.606234 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"B",
"N",
"F"
],
"chemical_system": "B-Ca-F-N",
"density": 2.7371421407265095,
"density_atomic": 0.07167820654330373,
"volume": 334.82980612106445,
"volume_molar": 8.401634262935666,
"formula_full": "Ca8 B4 N8 F4",
"formula_reduced": "Ca2BN2F",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 2.1945000343055554,
"spacegroup": 62
},
{
"id": "jvasp-9990",
"created_at": "2022-09-04T14:37:19.075687Z",
"updated_at": "2022-09-04T14:37:19.075717Z",
"structure_string": "Ca5 B3 O9 F1\n1.0\n3.525148 -0.006944 0.298694\n1.208405 7.182976 3.687086\n-0.012725 0.000763 9.040983\nCa B O F\n5 3 9 1\ndirect\n0.642307 0.204606 -0.000000 Ca\n0.347434 0.698611 0.235476 Ca\n0.347434 0.934087 0.764523 Ca\n0.006099 0.261624 0.356638 Ca\n0.006099 0.618262 0.643362 Ca\n0.591630 0.319928 0.608045 B\n0.591631 0.927974 0.391954 B\n0.965346 0.558531 -0.000001 B\n0.793851 0.141587 0.653693 O\n0.918697 0.571261 0.148460 O\n0.581594 0.406465 0.709741 O\n0.403428 0.408596 0.456442 O\n0.403429 0.865038 0.543558 O\n0.581595 0.116206 0.290259 O\n0.056680 0.386709 0.000000 O\n0.918696 0.719720 0.851539 O\n0.793852 0.795282 0.346306 O\n0.247802 -0.000881 -0.000000 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"B",
"O",
"F"
],
"chemical_system": "B-Ca-F-O",
"density": 2.8699016787413947,
"density_atomic": 0.07859539062943194,
"volume": 229.02106415970235,
"volume_molar": 7.662206029859549,
"formula_full": "Ca5 B3 O9 F1",
"formula_reduced": "Ca5B3O9F",
"formula_anonymous": "AB3C5D9",
"energy_above_hull": 2.110897868472222,
"spacegroup": 8
},
{
"id": "jvasp-24911",
"created_at": "2022-09-04T14:37:43.825430Z",
"updated_at": "2022-09-04T14:37:43.825456Z",
"structure_string": "Ca4 Ga4 B4 O16\n1.0\n5.896721 0.000000 0.000000\n0.000000 7.354268 -3.942112\n0.000000 -0.004292 8.822984\nCa Ga B O\n4 4 4 16\ndirect\n0.899702 0.448096 0.180885 Ca\n0.399703 0.732789 0.180885 Ca\n0.899702 0.551904 0.819115 Ca\n0.399703 0.267212 0.819115 Ca\n0.627509 0.224748 0.411633 Ga\n0.127509 0.813116 0.588367 Ga\n0.127509 0.186885 0.411633 Ga\n0.627509 0.775252 0.588367 Ga\n0.358463 0.651821 0.784710 B\n0.858463 0.132889 0.784710 B\n0.358463 0.348180 0.215290 B\n0.858463 0.867111 0.215290 B\n0.166564 0.719166 0.742595 O\n0.666564 0.023429 0.742594 O\n0.882780 0.309549 0.543644 O\n0.075887 0.064156 0.729602 O\n0.666564 0.976572 0.257406 O\n0.575886 0.334553 0.270398 O\n0.382780 0.234095 0.543643 O\n0.323095 0.428798 0.113533 O\n0.075887 0.935844 0.270398 O\n0.323095 0.571203 0.886467 O\n0.823095 0.315267 0.886467 O\n0.882780 0.690451 0.456357 O\n0.823095 0.684734 0.113533 O\n0.166564 0.280834 0.257406 O\n0.382780 0.765906 0.456357 O\n0.575886 0.665448 0.729602 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ca",
"Ga",
"B",
"O"
],
"chemical_system": "B-Ca-Ga-O",
"density": 3.205613112794988,
"density_atomic": 0.07319910435761258,
"volume": 382.5183415251453,
"volume_molar": 8.227068914093492,
"formula_full": "Ca4 Ga4 B4 O16",
"formula_reduced": "CaGaBO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.7777070469047624,
"spacegroup": 37
},
{
"id": "jvasp-95103",
"created_at": "2022-09-04T14:36:15.972268Z",
"updated_at": "2022-09-04T14:36:15.972286Z",
"structure_string": "Ca8 B16 H64\n1.0\n7.259829 0.000000 0.000000\n-0.000000 8.654662 0.000000\n0.000000 0.000000 13.118931\nCa B H\n8 16 64\ndirect\n0.690222 0.431964 0.885686 Ca\n0.309778 0.068036 0.385686 Ca\n0.809778 0.931964 0.114314 Ca\n0.190222 0.568036 0.614314 Ca\n0.309778 0.568036 0.114314 Ca\n0.690222 0.931964 0.614314 Ca\n0.809778 0.431964 0.385686 Ca\n0.190222 0.068036 0.885686 Ca\n0.358956 0.309564 0.987114 B\n0.962544 0.063435 0.716431 B\n0.141044 0.809564 0.012886 B\n0.641044 0.690435 0.012886 B\n0.858956 0.190435 0.987114 B\n0.462544 0.936565 0.783568 B\n0.537456 0.563435 0.283569 B\n0.037456 0.436565 0.216431 B\n0.641044 0.190435 0.487114 B\n0.037456 0.936565 0.283569 B\n0.358956 0.809564 0.512886 B\n0.962544 0.563435 0.783568 B\n0.858956 0.690435 0.512886 B\n0.462544 0.436565 0.716431 B\n0.537456 0.063435 0.216431 B\n0.141044 0.309564 0.487114 B\n0.091955 0.784362 0.101246 H\n0.091955 0.284362 0.398754 H\n0.681865 0.810909 0.970104 H\n0.815520 0.133813 0.709601 H\n0.726188 0.603054 0.517054 H\n0.585205 0.841621 0.769113 H\n0.001590 0.005384 0.363112 H\n0.051858 0.532632 0.285718 H\n0.908045 0.715638 0.601247 H\n0.681865 0.310909 0.529896 H\n0.181865 0.189091 0.529896 H\n0.591955 0.215638 0.398754 H\n0.511425 0.135647 0.535496 H\n0.501590 0.494616 0.363112 H\n0.226188 0.896945 0.517054 H\n0.914796 0.841621 0.269113 H\n0.498410 0.505383 0.636888 H\n0.318135 0.689091 0.470104 H\n0.011425 0.864353 0.964503 H\n0.184480 0.866187 0.290399 H\n0.684481 0.133813 0.209601 H\n0.051858 0.032632 0.214282 H\n0.011425 0.364353 0.535496 H\n0.184480 0.366187 0.209601 H\n0.408045 0.784362 0.601247 H\n0.988575 0.135647 0.035496 H\n0.815520 0.633813 0.790399 H\n0.001590 0.505383 0.136888 H\n0.226188 0.396946 0.982946 H\n0.488575 0.364353 0.035496 H\n0.414796 0.658379 0.269113 H\n0.488575 0.864353 0.464504 H\n0.085204 0.158379 0.730887 H\n0.998410 0.494616 0.863112 H\n0.273812 0.896945 0.017054 H\n0.511425 0.635647 0.964503 H\n0.498410 0.005384 0.863112 H\n0.726188 0.103054 0.982946 H\n0.501590 0.994616 0.136888 H\n0.914796 0.341621 0.230887 H\n0.085204 0.658379 0.769113 H\n0.988575 0.635647 0.464504 H\n0.315520 0.366187 0.709601 H\n0.818135 0.810909 0.470104 H\n0.818135 0.310909 0.029896 H\n0.448142 0.532632 0.785718 H\n0.998410 0.994616 0.636888 H\n0.773812 0.103054 0.482946 H\n0.448142 0.032632 0.714282 H\n0.591955 0.715638 0.101246 H\n0.948142 0.467368 0.714282 H\n0.551858 0.467368 0.214282 H\n0.908045 0.215638 0.898753 H\n0.273812 0.396946 0.482946 H\n0.773812 0.603054 0.017054 H\n0.408045 0.284362 0.898753 H\n0.948142 0.967368 0.785718 H\n0.551858 0.967368 0.285718 H\n0.181865 0.689091 0.970104 H\n0.315520 0.866187 0.790399 H\n0.585205 0.341621 0.730887 H\n0.318135 0.189091 0.029896 H\n0.414796 0.158379 0.230887 H\n0.684481 0.633813 0.290399 H\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.124326686526628,
"density_atomic": 0.10675979259232292,
"volume": 824.280357456671,
"volume_molar": 5.640832202621805,
"formula_full": "Ca8 B16 H64",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.1659423260606063,
"spacegroup": 61
},
{
"id": "jvasp-62415",
"created_at": "2022-09-04T14:35:52.340379Z",
"updated_at": "2022-09-04T14:35:52.340405Z",
"structure_string": "Ca2 B4 H16\n1.0\n-2.924649 2.924649 6.364967\n2.924649 -2.924649 6.364967\n2.924649 2.924649 -6.364967\nCa B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Ca\n0.228192 0.228192 0.000000 B\n0.771808 0.771808 0.000000 B\n0.521808 0.021808 0.500000 B\n0.978192 0.478192 0.500000 B\n0.591882 0.077272 0.738325 H\n0.338947 0.853558 0.261675 H\n0.827272 0.841882 0.238325 H\n0.603558 0.588947 0.761675 H\n0.411053 0.172728 0.014610 H\n0.158118 0.396442 0.985390 H\n0.785411 0.320558 0.258360 H\n0.472951 0.214590 0.535149 H\n0.679442 0.937803 0.464852 H\n0.922729 0.661053 0.514610 H\n0.687802 0.929442 0.964852 H\n0.964590 0.722951 0.035149 H\n0.277049 0.312198 0.241640 H\n0.070558 0.035410 0.758360 H\n0.062198 0.527049 0.741640 H\n0.146442 0.408118 0.485390 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.0639073932284169,
"density_atomic": 0.1010227134156125,
"volume": 217.77280827422342,
"volume_molar": 5.961175023308483,
"formula_full": "Ca2 B4 H16",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.167617780606061,
"spacegroup": 122
},
{
"id": "jvasp-62579",
"created_at": "2022-09-04T14:35:46.359692Z",
"updated_at": "2022-09-04T14:35:46.359720Z",
"structure_string": "Ca4 B8 H8\n1.0\n3.198752 -0.000000 0.000000\n-0.000000 3.489486 0.000000\n0.000000 0.000000 17.122354\nCa B H\n4 8 8\ndirect\n0.250000 0.957554 0.885709 Ca\n0.750000 0.457554 0.614290 Ca\n0.750000 0.042447 0.114291 Ca\n0.250000 0.542447 0.385709 Ca\n0.250000 0.871358 0.737324 B\n0.750000 0.371357 0.762676 B\n0.250000 0.628644 0.237324 B\n0.750000 0.128643 0.262676 B\n0.750000 0.559061 0.989076 B\n0.750000 0.940941 0.489076 B\n0.250000 0.440941 0.010924 B\n0.250000 0.059060 0.510923 B\n0.750000 0.885380 0.962574 H\n0.250000 0.890881 0.664272 H\n0.750000 0.390880 0.835727 H\n0.750000 0.109120 0.335727 H\n0.250000 0.609121 0.164272 H\n0.250000 0.114621 0.037425 H\n0.750000 0.614622 0.462575 H\n0.250000 0.385379 0.537425 H\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 2.214375521917629,
"density_atomic": 0.10464644836652036,
"volume": 191.11972085235737,
"volume_molar": 5.754749304924017,
"formula_full": "Ca4 B8 H8",
"formula_reduced": "Ca(BH)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.918601117333333,
"spacegroup": 62
},
{
"id": "jvasp-63056",
"created_at": "2022-09-04T14:35:41.121243Z",
"updated_at": "2022-09-04T14:35:41.121258Z",
"structure_string": "Ca2 B4 H16\n1.0\n-2.924488 2.924488 6.361350\n2.924488 -2.924488 6.361350\n2.924488 2.924488 -6.361350\nCa B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.228325 0.228325 0.000000 B\n0.771675 0.771675 0.000000 B\n0.021675 0.521675 0.500000 B\n0.478325 0.978325 0.500000 B\n0.077172 0.338842 0.485513 H\n0.853329 0.591659 0.514487 H\n0.841659 0.603329 0.014487 H\n0.588842 0.827173 0.985514 H\n0.172828 0.158341 0.761670 H\n0.396671 0.411158 0.238330 H\n0.320571 0.062227 0.535007 H\n0.214434 0.679429 0.741656 H\n0.937774 0.472779 0.258345 H\n0.661158 0.146671 0.738331 H\n0.929429 0.964434 0.241655 H\n0.722779 0.687774 0.758345 H\n0.312227 0.070571 0.035006 H\n0.035566 0.277221 0.964994 H\n0.527221 0.785566 0.464994 H\n0.408341 0.922828 0.261670 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.0646295314155823,
"density_atomic": 0.10109128363102111,
"volume": 217.625092983279,
"volume_molar": 5.95713155842452,
"formula_full": "Ca2 B4 H16",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.1676159624242426,
"spacegroup": 122
},
{
"id": "jvasp-36669",
"created_at": "2022-09-04T14:37:18.709484Z",
"updated_at": "2022-09-04T14:37:18.709509Z",
"structure_string": "Ca1 B2 H2\n1.0\n1.736838 -3.008291 -0.000000\n1.736838 3.008291 -0.000000\n-0.000000 0.000000 3.989661\nCa B H\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333334 0.461561 B\n0.333334 0.666667 0.538439 B\n0.666667 0.333334 0.152237 H\n0.333334 0.666667 0.847763 H\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 2.537766354384434,
"density_atomic": 0.11992917783899797,
"volume": 41.69127221661087,
"volume_molar": 5.021414195038158,
"formula_full": "Ca1 B2 H2",
"formula_reduced": "Ca(BH)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.854617117333333,
"spacegroup": 164
},
{
"id": "jvasp-37925",
"created_at": "2022-09-04T14:38:01.028736Z",
"updated_at": "2022-09-04T14:38:01.028761Z",
"structure_string": "Ca2 B4 H16\n1.0\n6.681904 -0.000000 0.000000\n0.000000 6.681904 0.000000\n0.000000 0.000000 4.374368\nCa B H\n2 4 16\ndirect\n0.500000 0.000000 0.022571 Ca\n-0.000000 0.500000 0.522571 Ca\n0.220500 0.315157 0.022545 B\n0.779500 0.684843 0.022545 B\n0.315157 0.779500 0.522545 B\n0.684843 0.220500 0.522545 B\n0.774391 0.158988 0.749694 H\n0.225609 0.841012 0.749694 H\n0.673732 0.402903 0.522499 H\n0.326268 0.597096 0.522499 H\n0.510270 0.166133 0.522644 H\n0.489730 0.833867 0.522644 H\n0.774283 0.158945 0.295336 H\n0.158988 0.225609 0.249694 H\n0.841012 0.774391 0.249694 H\n0.158945 0.225716 0.795336 H\n0.597096 0.673732 0.022499 H\n0.402903 0.326268 0.022499 H\n0.833867 0.510270 0.022644 H\n0.166133 0.489730 0.022644 H\n0.225716 0.841054 0.295336 H\n0.841054 0.774283 0.795336 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.186292265946743,
"density_atomic": 0.11264369847664521,
"volume": 195.3060872247668,
"volume_molar": 5.346185220692653,
"formula_full": "Ca2 B4 H16",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.1655050533333338,
"spacegroup": 84
},
{
"id": "jvasp-63287",
"created_at": "2022-09-04T14:35:59.436273Z",
"updated_at": "2022-09-04T14:35:59.436299Z",
"structure_string": "Ca2 B4 H16\n1.0\n4.263305 3.746715 0.050987\n-4.263305 3.746715 0.050987\n0.000000 3.873667 6.392578\nCa B H\n2 4 16\ndirect\n0.614672 0.385329 0.250000 Ca\n0.385329 0.614672 0.750001 Ca\n0.859371 0.564483 0.794937 B\n0.435519 0.140630 0.705064 B\n0.140630 0.435519 0.205064 B\n0.564483 0.859371 0.294937 B\n0.556602 -0.006148 0.769224 H\n0.006149 0.443399 0.730777 H\n0.352732 0.602115 0.082084 H\n0.397887 0.647269 0.417917 H\n0.647269 0.397887 0.917917 H\n0.602115 0.352732 0.582084 H\n0.678442 0.935953 0.386738 H\n0.935953 0.678442 0.886739 H\n0.321559 0.064048 0.613263 H\n-0.006149 0.556602 0.269224 H\n0.731345 0.844181 0.145747 H\n0.155820 0.268656 0.354253 H\n0.268656 0.155820 0.854254 H\n0.844181 0.731346 0.645748 H\n0.064048 0.321559 0.113262 H\n0.443399 0.006149 0.230777 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.1439328220105187,
"density_atomic": 0.10862148188857498,
"volume": 202.53820531161435,
"volume_molar": 5.544152643928733,
"formula_full": "Ca2 B4 H16",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.1648859624242425,
"spacegroup": 15
}
]
}