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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=elements&page=4568",
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"results": [
{
"id": "jvasp-61862",
"created_at": "2022-09-04T14:36:18.779800Z",
"updated_at": "2022-09-04T14:36:18.779841Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842749 0.004017\n7.642463 0.000000 0.000000\n0.000000 -0.030450 -9.706724\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991967 0.393734 0.836438 Ca\n0.008033 0.893734 0.663561 Ca\n0.008033 0.606266 0.163561 Ca\n0.991967 0.106266 0.336439 Ca\n0.529252 0.732420 0.915934 Si\n0.470749 0.232420 0.584065 Si\n0.470749 0.267579 0.084065 Si\n0.529251 0.767579 0.415935 Si\n0.428438 0.911363 0.159018 B\n0.571562 0.411363 0.340982 B\n0.571562 0.088637 0.840982 B\n0.428438 0.588637 0.659017 B\n0.810024 0.535200 0.577336 H\n0.189976 0.035200 0.922663 H\n0.810024 0.964800 0.077336 H\n0.189976 0.464800 0.422664 H\n0.678290 0.335260 0.211214 O\n0.260998 0.413722 0.336700 O\n0.739002 0.913721 0.163299 O\n0.687365 0.588984 0.354292 O\n0.312635 0.088984 0.145708 O\n0.312635 0.411016 0.645707 O\n0.687365 0.911015 0.854292 O\n0.321711 0.835259 0.288786 O\n0.678290 0.164740 0.711214 O\n0.241713 0.095466 0.535982 O\n0.325923 0.697587 0.542357 O\n0.674078 0.197587 0.957642 O\n0.674078 0.302413 0.457642 O\n0.325922 0.802413 0.042357 O\n0.758288 0.904534 0.464017 O\n0.241713 0.404534 0.035982 O\n0.260998 0.086278 0.836700 O\n0.758288 0.595466 0.964017 O\n0.321711 0.664740 0.788786 O\n0.739002 0.586278 0.663299 O\n",
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],
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"density_atomic": 0.10020874999991972,
"volume": 359.250065488581,
"volume_molar": 6.0095957289207025,
"formula_full": "Ca4 Si4 B4 H4 O20",
"formula_reduced": "CaSiBHO5",
"formula_anonymous": "ABCDE5",
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"spacegroup": 14
},
{
"id": "jvasp-63554",
"created_at": "2022-09-04T14:35:50.690076Z",
"updated_at": "2022-09-04T14:35:50.690102Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842629 0.003699\n7.642611 0.000000 0.000000\n0.000000 -0.030760 -9.706472\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991970 0.393721 0.836444 Ca\n0.008030 0.893721 0.663555 Ca\n0.008030 0.606279 0.163555 Ca\n0.991970 0.106279 0.336444 Ca\n0.529269 0.732425 0.915931 Si\n0.470731 0.232425 0.584068 Si\n0.470731 0.267575 0.084069 Si\n0.529269 0.767575 0.415931 Si\n0.428425 0.911363 0.159020 B\n0.571575 0.411363 0.340980 B\n0.571575 0.088637 0.840979 B\n0.428425 0.588637 0.659020 B\n0.809999 0.535134 0.577354 H\n0.190001 0.035134 0.922646 H\n0.809999 0.964866 0.077354 H\n0.190001 0.464866 0.422646 H\n0.678288 0.335251 0.211212 O\n0.261007 0.413739 0.336696 O\n0.738994 0.913739 0.163304 O\n0.687385 0.588984 0.354286 O\n0.312615 0.088984 0.145714 O\n0.312615 0.411016 0.645714 O\n0.687385 0.911015 0.854286 O\n0.321712 0.835251 0.288788 O\n0.678288 0.164749 0.711212 O\n0.241711 0.095460 0.535986 O\n0.325914 0.697578 0.542353 O\n0.674086 0.197578 0.957647 O\n0.674086 0.302422 0.457647 O\n0.325914 0.802422 0.042353 O\n0.758289 0.904540 0.464013 O\n0.241711 0.404540 0.035986 O\n0.261007 0.086261 0.836696 O\n0.758289 0.595460 0.964013 O\n0.321712 0.664749 0.788788 O\n0.738994 0.586261 0.663304 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.95794403426852,
"density_atomic": 0.1002118760176359,
"volume": 359.2388590117253,
"volume_molar": 6.009408265084457,
"formula_full": "Ca4 Si4 B4 H4 O20",
"formula_reduced": "CaSiBHO5",
"formula_anonymous": "ABCDE5",
"energy_above_hull": 2.564916567037037,
"spacegroup": 14
},
{
"id": "jvasp-54561",
"created_at": "2022-09-04T14:38:36.666497Z",
"updated_at": "2022-09-04T14:38:36.666516Z",
"structure_string": "Ca2 Sm2 Cu2 Cl2 O6\n1.0\n3.907934 0.000000 0.000000\n0.000000 3.907934 0.000000\n0.000000 0.000000 13.432649\nCa Sm Cu Cl O\n2 2 2 2 6\ndirect\n0.499999 0.000000 0.159234 Ca\n0.000000 0.499999 0.840766 Ca\n0.499999 0.000000 0.409923 Sm\n0.000000 0.499999 0.590077 Sm\n0.499999 0.000000 0.722136 Cu\n0.000000 0.499999 0.277864 Cu\n0.499999 0.000000 0.927059 Cl\n0.000000 0.499999 0.072941 Cl\n0.499999 0.499999 0.726366 O\n0.499999 0.499999 0.273634 O\n0.000000 0.000000 0.726366 O\n0.499999 0.499999 0.500000 O\n0.000000 0.000000 0.273634 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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"Sm",
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],
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"density": 5.462775717455338,
"density_atomic": 0.06824517129670028,
"volume": 205.14271902306606,
"volume_molar": 8.824273784614524,
"formula_full": "Ca2 Sm2 Cu2 Cl2 O6",
"formula_reduced": "CaSmCuClO3",
"formula_anonymous": "ABCDE3",
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"spacegroup": 129
},
{
"id": "jvasp-27495",
"created_at": "2022-09-04T14:38:13.921714Z",
"updated_at": "2022-09-04T14:38:13.921742Z",
"structure_string": "Ca3 Ta1 Ga3 Si2 O14\n1.0\n4.081529 -7.069415 -0.000000\n4.081529 7.069415 0.000000\n0.000000 -0.000000 5.017090\nCa Ta Ga Si O\n3 1 3 2 14\ndirect\n0.576139 0.000000 0.000000 Ca\n0.423861 0.423861 0.000000 Ca\n0.000000 0.576139 0.000000 Ca\n0.000000 0.000000 0.000000 Ta\n0.744984 0.744984 0.500000 Ga\n0.000000 0.255016 0.500000 Ga\n0.255016 0.000000 0.500000 Ga\n0.333333 0.666667 0.448723 Si\n0.666667 0.333333 0.551276 Si\n0.677665 0.523133 0.692497 O\n0.666667 0.333333 0.229714 O\n0.333333 0.666667 0.770286 O\n0.322336 0.845469 0.307503 O\n0.154532 0.476867 0.307503 O\n0.523133 0.677665 0.307503 O\n0.083460 0.857878 0.764243 O\n0.857878 0.083460 0.235757 O\n0.225582 0.142122 0.235757 O\n0.845469 0.322336 0.692497 O\n0.142122 0.225582 0.764243 O\n0.774418 0.916540 0.764243 O\n0.916540 0.774418 0.235757 O\n0.476867 0.154532 0.692497 O\n",
"nsites": 23,
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"elements": [
"Ca",
"Ta",
"Ga",
"Si",
"O"
],
"chemical_system": "Ca-Ga-O-Si-Ta",
"density": 4.533881097251571,
"density_atomic": 0.07944006392178396,
"volume": 289.52645383877854,
"volume_molar": 7.580735038090292,
"formula_full": "Ca3 Ta1 Ga3 Si2 O14",
"formula_reduced": "Ca3TaGa3(SiO7)2",
"formula_anonymous": "AB2C3D3E14",
"energy_above_hull": 2.317373636304348,
"spacegroup": 150
},
{
"id": "jvasp-117223",
"created_at": "2022-09-04T14:38:48.771121Z",
"updated_at": "2022-09-04T14:38:48.771148Z",
"structure_string": "Ca2 Ti2 Si1 Ge1 O10\n1.0\n5.364429 -0.013955 1.342773\n-1.916062 5.010589 1.342773\n-0.012341 -0.017882 7.120537\nCa Ti Si Ge O\n2 2 1 1 10\ndirect\n0.827799 0.172200 0.500000 Ca\n0.171805 0.828195 -0.000000 Ca\n0.499202 0.504029 0.746351 Ti\n0.495971 0.500798 0.253649 Ti\n0.179831 0.820170 0.500000 Si\n0.817018 0.182981 -0.000000 Ge\n0.386150 0.812565 0.633838 O\n0.187435 0.613851 0.366162 O\n0.597249 0.181173 0.856292 O\n0.818827 0.402750 0.143708 O\n0.755239 0.868326 0.177024 O\n0.131674 0.244761 0.822976 O\n0.250708 0.120864 0.340359 O\n0.879136 0.749292 0.659640 O\n0.431998 0.568002 -0.000000 O\n0.569964 0.430036 0.500000 O\n",
"nsites": 16,
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"elements": [
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"Ti",
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"Ge",
"O"
],
"chemical_system": "Ca-Ge-O-Si-Ti",
"density": 3.7867243432595346,
"density_atomic": 0.08356826691973716,
"volume": 191.46023472482852,
"volume_molar": 7.206253021597233,
"formula_full": "Ca2 Ti2 Si1 Ge1 O10",
"formula_reduced": "Ca2Ti2SiGeO10",
"formula_anonymous": "ABC2D2E10",
"energy_above_hull": 2.525365441041666,
"spacegroup": 5
},
{
"id": "jvasp-117226",
"created_at": "2022-09-04T14:38:49.517896Z",
"updated_at": "2022-09-04T14:38:49.517924Z",
"structure_string": "Ca2 Ti1 Si2 Sn1 O10\n1.0\n5.322355 -0.030380 -1.289524\n-1.923083 5.051172 -1.375390\n0.089112 -0.010583 7.163459\nCa Ti Si Sn O\n2 1 2 1 10\ndirect\n0.164410 0.833225 0.779851 Ca\n0.835589 0.166775 0.220150 Ca\n0.500000 0.500000 0.000000 Ti\n0.179486 0.816210 0.249815 Si\n0.820513 0.183791 0.750186 Si\n0.500000 0.500000 0.500000 Sn\n0.226826 0.111988 0.401761 O\n0.111188 0.259489 0.925907 O\n0.773173 0.888013 0.598240 O\n0.888812 0.740511 0.074094 O\n0.580843 0.422020 0.239012 O\n0.419156 0.577980 0.760989 O\n0.594399 0.181682 0.870436 O\n0.174986 0.611359 0.380314 O\n0.405600 0.818318 0.129565 O\n0.825013 0.388641 0.619687 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Ca-O-Si-Sn-Ti",
"density": 3.9900283077860275,
"density_atomic": 0.08305419203081733,
"volume": 192.64530313007182,
"volume_molar": 7.250857076263507,
"formula_full": "Ca2 Ti1 Si2 Sn1 O10",
"formula_reduced": "Ca2TiSi2SnO10",
"formula_anonymous": "ABC2D2E10",
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"spacegroup": 2
},
{
"id": "jvasp-98647",
"created_at": "2022-09-04T14:36:01.544439Z",
"updated_at": "2022-09-04T14:36:01.544465Z",
"structure_string": "Ca1 V2 P2 H8 O14\n1.0\n6.344425 0.029146 -0.444981\n-0.114503 6.082203 -1.844057\n0.009673 -0.023519 6.594730\nCa V P H O\n1 2 2 8 14\ndirect\n0.535537 0.469472 0.153661 Ca\n0.832043 0.504602 0.705336 V\n0.320025 0.935345 0.519222 V\n0.330342 0.468336 0.623837 P\n0.830378 0.969095 0.607603 P\n0.709269 -0.002777 -0.012156 H\n0.685924 0.064695 0.241597 H\n0.175918 0.182026 0.975046 H\n0.184051 0.252203 0.230986 H\n0.419923 0.910278 0.100900 H\n0.919702 0.716665 0.202054 H\n0.979698 0.470195 0.092458 H\n0.226463 0.741913 0.017627 H\n0.008401 0.891229 0.452247 O\n0.326080 0.806708 0.143227 O\n0.872426 0.585761 0.080786 O\n0.626236 0.934569 0.456748 O\n0.819090 0.834545 0.769467 O\n0.862741 0.209436 0.744395 O\n0.787079 0.444123 0.447844 O\n0.296547 0.231414 0.472247 O\n0.142445 0.546099 0.761734 O\n0.357359 0.610337 0.471747 O\n0.323479 0.009211 0.776478 O\n0.177004 0.308945 0.105063 O\n0.527147 0.488188 0.782679 O\n0.629083 0.089188 0.107465 O\n",
"nsites": 27,
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"elements": [
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],
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"density": 2.8473419929513195,
"density_atomic": 0.10619498940193989,
"volume": 254.24928381326046,
"volume_molar": 5.670833241676459,
"formula_full": "Ca1 V2 P2 H8 O14",
"formula_reduced": "CaV2P2(H4O7)2",
"formula_anonymous": "AB2C2D8E14",
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"spacegroup": 1
},
{
"id": "jvasp-52878",
"created_at": "2022-09-04T14:37:06.591037Z",
"updated_at": "2022-09-04T14:37:06.591057Z",
"structure_string": "Ca2 Zn2 Si2 H4 O10\n1.0\n2.504434 7.979290 -0.592295\n-2.504434 7.979290 0.592295\n-0.002108 0.000000 5.454666\nCa Zn Si H O\n2 2 2 4 10\ndirect\n0.783907 0.072633 0.145122 Ca\n0.927366 0.216093 0.645123 Ca\n0.755936 0.743556 0.504837 Zn\n0.256445 0.244064 0.004836 Zn\n0.654287 0.620801 0.024226 Si\n0.379199 0.345713 0.524227 Si\n0.339936 0.686571 0.398705 H\n0.313429 0.660064 0.898706 H\n0.233813 0.934189 0.222720 H\n0.065811 0.766187 0.722720 H\n0.563091 0.347821 0.448299 O\n0.188568 0.896684 0.360282 O\n0.103316 0.811432 0.860282 O\n0.043961 0.669701 0.458182 O\n0.330299 0.956039 0.958182 O\n0.849519 0.565975 0.853505 O\n0.434025 0.150481 0.353505 O\n0.793255 0.523145 0.324126 O\n0.476855 0.206745 0.824126 O\n0.652179 0.436909 0.948300 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Zn",
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],
"chemical_system": "Ca-H-O-Si-Zn",
"density": 3.284476013382301,
"density_atomic": 0.09174822931994395,
"volume": 217.98785816624434,
"volume_molar": 6.563767829240194,
"formula_full": "Ca2 Zn2 Si2 H4 O10",
"formula_reduced": "CaZnSiH2O5",
"formula_anonymous": "ABCD2E5",
"energy_above_hull": 1.969784692,
"spacegroup": 9
},
{
"id": "jvasp-50870",
"created_at": "2022-09-04T14:35:54.805844Z",
"updated_at": "2022-09-04T14:35:54.805863Z",
"structure_string": "Cd1 Cu1 H8 Cl4 O4\n1.0\n3.997310 0.003544 -0.055713\n1.892523 6.717739 -0.186450\n1.076549 -0.101462 8.432669\nCd Cu H Cl O\n1 1 8 4 4\ndirect\n0.000000 0.000000 0.500000 Cd\n0.500000 -0.000000 0.000000 Cu\n0.883128 0.659603 0.879922 H\n0.663954 0.639357 0.047912 H\n0.580989 0.407162 0.207733 H\n0.722551 0.559983 0.305317 H\n0.336045 0.360642 0.952089 H\n0.277448 0.440017 0.694684 H\n0.116871 0.340397 0.120078 H\n0.419011 0.592838 0.792268 H\n0.075204 0.934200 0.189231 Cl\n0.369982 0.262324 0.475272 Cl\n0.630017 0.737676 0.524729 Cl\n0.924795 0.065799 0.810770 Cl\n0.743371 0.491649 0.200363 O\n0.350136 0.285080 0.053674 O\n0.256628 0.508351 0.799638 O\n0.649863 0.714920 0.946327 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cd-Cl-Cu-H-O",
"density": 2.855159732829075,
"density_atomic": 0.079392307748772,
"volume": 226.72221667820727,
"volume_molar": 7.58529501252991,
"formula_full": "Cd1 Cu1 H8 Cl4 O4",
"formula_reduced": "CdCuH8(ClO)4",
"formula_anonymous": "ABC4D4E8",
"energy_above_hull": 1.9234566927777776,
"spacegroup": 2
},
{
"id": "jvasp-96514",
"created_at": "2022-09-04T14:36:02.819547Z",
"updated_at": "2022-09-04T14:36:02.819575Z",
"structure_string": "Cd1 Hg1 C4 S4 N4\n1.0\n3.920907 0.000195 1.026084\n1.960836 8.190248 0.513003\n-0.111170 -0.000038 8.437556\nCd Hg C S N\n1 1 4 4 4\ndirect\n0.750066 0.499964 0.499935 Cd\n-0.000036 0.000009 0.000015 Hg\n0.117273 0.647466 0.828952 C\n0.235501 0.171047 0.647469 C\n0.593473 0.352534 0.171054 C\n0.053757 0.828965 0.352513 C\n0.165691 0.998397 0.284635 S\n0.449291 0.001787 0.715493 S\n0.835687 0.715417 0.998323 S\n0.549127 0.284605 0.001742 S\n0.975180 0.707087 0.403012 N\n0.317878 0.596891 0.707128 N\n0.085286 0.292798 0.596872 N\n0.621836 0.403035 0.292855 N\n",
"nsites": 14,
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"elements": [
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"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Cd-Hg-N-S",
"density": 3.3305733486291405,
"density_atomic": 0.05149179989795694,
"volume": 271.88795163005136,
"volume_molar": 11.69533939760172,
"formula_full": "Cd1 Hg1 C4 S4 N4",
"formula_reduced": "CdHgC4(SN)4",
"formula_anonymous": "ABC4D4E4",
"energy_above_hull": 4.315908382142857,
"spacegroup": 82
},
{
"id": "jvasp-89320",
"created_at": "2022-09-04T14:36:00.612274Z",
"updated_at": "2022-09-04T14:36:00.612300Z",
"structure_string": "Cd1 Hg1 Se4 C4 N4\n1.0\n4.201857 0.001945 1.150782\n2.104255 8.342248 0.576433\n-0.098552 0.001100 8.621562\nCd Hg Se C N\n1 1 4 4 4\ndirect\n0.750145 0.499890 0.499744 Cd\n-0.000040 -0.000000 0.000049 Hg\n0.466089 0.007490 0.719127 Se\n0.816252 0.718865 0.992819 Se\n0.526563 0.281075 0.007494 Se\n0.190702 0.992791 0.281324 Se\n0.227061 0.184647 0.643139 C\n0.130642 0.643182 0.815338 C\n0.588313 0.356891 0.184632 C\n0.053986 0.815346 0.356867 C\n0.074761 0.300424 0.593333 N\n0.332260 0.593507 0.699353 N\n0.624824 0.406525 0.300415 N\n0.968458 0.699365 0.406357 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
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],
"chemical_system": "C-Cd-Hg-N-Se",
"density": 4.014976447310407,
"density_atomic": 0.046186062326020565,
"volume": 303.1217491800032,
"volume_molar": 13.038870292709955,
"formula_full": "Cd1 Hg1 Se4 C4 N4",
"formula_reduced": "CdHgC4(SeN)4",
"formula_anonymous": "ABC4D4E4",
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"spacegroup": 82
},
{
"id": "jvasp-10973",
"created_at": "2022-09-04T14:37:18.794368Z",
"updated_at": "2022-09-04T14:37:18.794399Z",
"structure_string": "Co1 Hg1 C4 Se4 N4\n1.0\n4.414185 0.000000 1.278485\n2.207092 7.977300 0.639244\n-0.012173 -0.000002 8.301630\nCo Hg C Se N\n1 1 4 4 4\ndirect\n0.250000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Hg\n0.957676 0.208367 0.637748 C\n0.404578 0.637748 0.791633 C\n0.833960 0.362252 0.208367 C\n0.803790 0.791633 0.362252 C\n0.799831 0.032534 0.714379 Se\n0.485792 0.714379 0.967466 Se\n0.167637 0.285621 0.032533 Se\n0.546743 0.967467 0.285621 Se\n0.062452 0.321965 0.586163 N\n0.351386 0.586163 0.678035 N\n-0.029420 0.678035 0.413837 N\n0.615584 0.413837 0.321965 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Co",
"Hg",
"C",
"Se",
"N"
],
"chemical_system": "C-Co-Hg-N-Se",
"density": 3.8578147576220445,
"density_atomic": 0.04787114361503164,
"volume": 292.45175575049285,
"volume_molar": 12.579897418847194,
"formula_full": "Co1 Hg1 C4 Se4 N4",
"formula_reduced": "CoHgC4(SeN)4",
"formula_anonymous": "ABC4D4E4",
"energy_above_hull": 4.607922997619047,
"spacegroup": 82
}
]
}