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=-nsites&page=34",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=32",
"results": [
{
"id": "jvasp-97934",
"created_at": "2022-09-04T14:36:08.316608Z",
"updated_at": "2022-09-04T14:36:08.316622Z",
"structure_string": "K1 Mn1 H24 C14 N8\n1.0\n-4.327790 4.327790 6.055276\n4.327790 -4.327790 6.055276\n4.327790 4.327790 -6.055276\nK Mn H C N\n1 1 24 14 8\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Mn\n0.461635 0.184195 0.385878 H\n0.798317 0.075757 0.614122 H\n0.075757 0.461635 0.277440 H\n0.538365 0.815805 0.614122 H\n0.201683 0.924244 0.385878 H\n0.815805 0.201683 0.277440 H\n0.924244 0.538365 0.722560 H\n0.627654 0.293173 0.673194 H\n0.619979 -0.045540 0.326806 H\n0.293173 0.619979 0.665519 H\n-0.045540 0.627654 0.334481 H\n0.184195 0.798317 0.722560 H\n0.380021 0.045540 0.673194 H\n0.706827 0.380021 0.334481 H\n0.045540 0.372346 0.665519 H\n0.596351 0.433777 0.567341 H\n0.866436 0.029009 0.432659 H\n0.433777 0.866436 0.837427 H\n0.029009 0.596351 0.162573 H\n0.403650 0.566223 0.432659 H\n0.133564 -0.029009 0.567341 H\n0.372347 0.706827 0.326806 H\n0.566223 0.133564 0.162573 H\n-0.029009 0.403649 0.837427 H\n0.403310 0.706269 0.465979 C\n0.062669 0.596690 0.302959 C\n0.596690 0.293731 0.534021 C\n0.759710 0.062669 0.465979 C\n0.240290 0.937331 0.534021 C\n0.293731 0.759710 0.697041 C\n0.706269 0.240290 0.302959 C\n0.134579 0.185033 0.319612 C\n0.865422 0.814967 0.680388 C\n0.814967 0.134579 0.949546 C\n0.185033 0.865422 0.050454 C\n0.163788 0.163788 -0.000000 C\n0.836213 0.836213 -0.000000 C\n0.937331 0.403310 0.697041 C\n0.750000 0.250000 0.500000 N\n0.739270 0.739270 -0.000000 N\n0.260730 0.260730 0.000000 N\n0.292013 0.781802 0.073814 N\n0.707988 0.218198 0.926186 N\n0.218198 0.292012 0.510210 N\n0.781802 0.707988 0.489790 N\n0.250000 0.750000 0.500000 N\n",
"nsites": 48,
"nelements": 5,
"elements": [
"K",
"Mn",
"H",
"C",
"N"
],
"chemical_system": "C-H-K-Mn-N",
"density": 1.4583950068850353,
"density_atomic": 0.10580713253539828,
"volume": 453.6556170628797,
"volume_molar": 5.691620796911082,
"formula_full": "K1 Mn1 H24 C14 N8",
"formula_reduced": "KMnH24(C7N4)2",
"formula_anonymous": "ABC8D14E24",
"energy_above_hull": 5.177359192528736,
"spacegroup": 87
},
{
"id": "jvasp-24296",
"created_at": "2022-09-04T14:38:28.695299Z",
"updated_at": "2022-09-04T14:38:28.695317Z",
"structure_string": "Na2 Nb6 Te8 O32\n1.0\n0.000000 6.646138 0.015698\n7.521395 0.000000 0.000000\n0.000000 -3.024459 -13.936279\nNa Nb Te O\n2 6 8 32\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.078408 0.498978 0.275601 Nb\n0.078408 0.001023 0.275601 Nb\n0.921592 0.501023 0.724399 Nb\n0.000000 0.500000 0.000000 Nb\n0.921592 0.998978 0.724399 Nb\n0.000000 0.000000 0.000000 Nb\n0.418824 0.250000 0.711964 Te\n0.947151 0.250000 0.497776 Te\n0.505358 0.750000 0.003446 Te\n0.413615 0.750000 0.723499 Te\n0.052849 0.750000 0.502224 Te\n0.586385 0.250000 0.276501 Te\n0.494642 0.250000 -0.003446 Te\n0.581176 0.750000 0.288036 Te\n0.051273 0.458639 0.142926 O\n0.298649 0.440149 0.002975 O\n0.124005 0.941847 0.427748 O\n0.701351 0.940149 0.997025 O\n0.619369 0.250000 0.125050 O\n0.085385 0.750000 0.023528 O\n0.643582 0.250000 0.421944 O\n0.298649 0.059851 0.002975 O\n0.124005 0.558154 0.427748 O\n0.701351 0.559852 0.997025 O\n0.914615 0.250000 0.976472 O\n0.616944 0.061696 0.703505 O\n0.383056 0.938304 0.296495 O\n0.875995 0.441847 0.572252 O\n0.987537 0.750000 0.259599 O\n0.779522 0.054782 0.283101 O\n0.616944 0.438304 0.703505 O\n0.051273 0.041361 0.142926 O\n0.875995 0.058154 0.572252 O\n0.220478 0.945219 0.716899 O\n0.948727 0.541362 0.857074 O\n0.356418 0.750000 0.578056 O\n0.948727 0.958639 0.857074 O\n0.696577 0.750000 0.419746 O\n0.380632 0.750000 0.874950 O\n0.149894 0.250000 0.316152 O\n0.303423 0.250000 0.580254 O\n0.779522 0.445219 0.283101 O\n0.383056 0.561697 0.296495 O\n0.012463 0.250000 0.740401 O\n0.850106 0.750000 0.683848 O\n0.220478 0.554782 0.716899 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"Nb",
"Te",
"O"
],
"chemical_system": "Na-Nb-O-Te",
"density": 5.094467762652135,
"density_atomic": 0.06893651563974501,
"volume": 696.2928072959614,
"volume_molar": 8.735777699399657,
"formula_full": "Na2 Nb6 Te8 O32",
"formula_reduced": "NaNb3(TeO4)4",
"formula_anonymous": "AB3C4D16",
"energy_above_hull": 3.0024601777777784,
"spacegroup": 11
},
{
"id": "jvasp-98767",
"created_at": "2022-09-04T14:36:18.868854Z",
"updated_at": "2022-09-04T14:36:18.868870Z",
"structure_string": "Ca12 Si6 H4 O26\n1.0\n6.780864 -0.004918 -0.899958\n-1.015486 6.862227 -0.100765\n-0.001768 -0.034938 12.905118\nCa Si H O\n12 6 4 26\ndirect\n0.684833 0.811687 0.125261 Ca\n0.809163 0.796964 0.513137 Ca\n0.434222 0.965121 0.676932 Ca\n0.108996 0.526492 0.709273 Ca\n0.921500 0.803754 0.898667 Ca\n0.078498 0.196246 0.101332 Ca\n0.190835 0.203036 0.486862 Ca\n0.891002 0.473508 0.290727 Ca\n0.404096 0.521862 0.295811 Ca\n0.565777 0.034879 0.323067 Ca\n0.595902 0.478138 0.704188 Ca\n0.315165 0.188313 0.874739 Ca\n0.715425 0.301097 0.509186 Si\n0.810839 0.283165 0.884205 Si\n0.189160 0.716835 0.115795 Si\n0.612352 0.288939 0.097913 Si\n0.387646 0.711061 0.902086 Si\n0.284574 0.698903 0.490814 Si\n0.199838 0.026311 0.271058 H\n0.061275 0.110621 0.675991 H\n0.800161 0.973689 0.728941 H\n0.938724 0.889379 0.324008 H\n0.846381 0.128680 0.486002 O\n0.235055 0.160425 0.299497 O\n0.255251 0.845535 0.822337 O\n0.185467 0.202329 0.684541 O\n0.521444 0.217111 0.566802 O\n0.013185 0.853011 0.089955 O\n0.478555 0.782889 0.433197 O\n0.986813 0.146989 0.910045 O\n0.112708 0.511391 0.169494 O\n0.748769 0.337681 0.000499 O\n0.611041 0.811872 0.948011 O\n0.163870 0.512320 0.417057 O\n0.836128 0.487680 0.582942 O\n0.386018 0.508875 0.834908 O\n0.383454 0.818176 0.196106 O\n0.251230 0.662319 0.999500 O\n0.613981 0.491125 0.165092 O\n0.640294 0.371793 0.390876 O\n0.764943 0.839575 0.700503 O\n0.616545 0.181824 0.803894 O\n0.359705 0.628207 0.609123 O\n0.887290 0.488609 0.830506 O\n0.153617 0.871320 0.513998 O\n0.744747 0.154465 0.177663 O\n0.814531 0.797671 0.315459 O\n0.388958 0.188128 0.051989 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ca",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-O-Si",
"density": 2.958002393136372,
"density_atomic": 0.07995102203515661,
"volume": 600.3675597654413,
"volume_molar": 7.532287401344168,
"formula_full": "Ca12 Si6 H4 O26",
"formula_reduced": "Ca6Si3H2O13",
"formula_anonymous": "A2B3C6D13",
"energy_above_hull": 2.173273909166667,
"spacegroup": 2
},
{
"id": "jvasp-97862",
"created_at": "2022-09-04T14:35:53.019091Z",
"updated_at": "2022-09-04T14:35:53.019118Z",
"structure_string": "Si16 O32\n1.0\n8.371167 0.000000 0.000000\n0.000000 9.428439 -0.000000\n0.000000 0.000000 9.459697\nSi O\n16 32\ndirect\n0.313143 0.192207 0.099856 Si\n0.186898 0.899358 0.191827 Si\n0.686858 0.692207 0.400145 Si\n0.313143 0.692207 0.400145 Si\n0.813102 0.399358 0.308173 Si\n0.686858 0.807794 0.900145 Si\n0.813102 0.600642 0.691827 Si\n0.813102 0.899358 0.191827 Si\n0.686858 0.192207 0.099856 Si\n0.686858 0.307793 0.599856 Si\n0.813102 0.100642 0.808174 Si\n0.186898 0.600642 0.691827 Si\n0.313143 0.807794 0.900145 Si\n0.313143 0.307793 0.599856 Si\n0.186898 0.399358 0.308173 Si\n0.186898 0.100642 0.808174 Si\n0.749443 0.846080 0.345426 O\n0.208249 0.429821 0.679232 O\n0.250557 0.653920 0.845427 O\n0.000000 0.640243 0.670752 O\n0.749443 0.346080 0.154574 O\n0.749443 0.653920 0.845427 O\n0.250557 0.846080 0.345426 O\n0.291214 0.318659 0.429522 O\n0.708786 0.318659 0.429522 O\n0.749443 0.153920 0.654574 O\n0.791752 0.929821 0.820768 O\n0.291214 0.681341 0.570479 O\n0.000000 0.359758 0.329249 O\n0.291214 0.818659 0.070478 O\n0.250557 0.153920 0.654574 O\n0.708786 0.181341 0.929522 O\n0.208249 0.570180 0.320768 O\n0.291214 0.181341 0.929522 O\n0.500000 0.330339 0.638772 O\n0.000000 0.140242 0.829249 O\n0.208249 0.929821 0.820768 O\n0.791752 0.570180 0.320768 O\n0.708786 0.818659 0.070478 O\n0.708786 0.681341 0.570479 O\n0.500000 0.169661 0.138772 O\n0.000000 0.859758 0.170752 O\n0.791752 0.429821 0.679232 O\n0.250557 0.346080 0.154574 O\n0.208249 0.070180 0.179232 O\n0.500000 0.669661 0.361228 O\n0.500000 0.830339 0.861228 O\n0.791752 0.070180 0.179232 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.138095298474653,
"density_atomic": 0.06428922788561177,
"volume": 746.6258590849031,
"volume_molar": 9.367262538469191,
"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.395418533333333,
"spacegroup": 135
},
{
"id": "jvasp-24338",
"created_at": "2022-09-04T14:38:19.377394Z",
"updated_at": "2022-09-04T14:38:19.377414Z",
"structure_string": "Ba10 Al4 In4 Ir2 Cl2 O26\n1.0\n2.954675 -5.117648 0.000000\n2.954675 5.117648 0.000000\n-0.000000 -0.000000 25.475164\nBa Al In Ir Cl O\n10 4 4 2 2 26\ndirect\n0.000000 0.000000 0.750000 Ba\n0.666668 0.333334 0.039819 Ba\n0.333334 0.666668 0.539819 Ba\n0.333334 0.666668 0.368888 Ba\n0.666668 0.333334 0.631112 Ba\n0.666668 0.333334 0.868888 Ba\n0.333334 0.666668 0.960181 Ba\n0.333334 0.666668 0.131112 Ba\n0.666668 0.333334 0.460181 Ba\n0.000000 0.000000 0.250000 Ba\n0.333334 0.666668 0.681827 Al\n0.666668 0.333334 0.181828 Al\n0.666668 0.333334 0.318172 Al\n0.333334 0.666668 0.818172 Al\n0.000000 0.000000 0.612157 In\n0.000000 0.000000 0.387842 In\n0.000000 0.000000 0.887842 In\n0.000000 0.000000 0.112158 In\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.666668 0.333334 0.750000 Cl\n0.333334 0.666668 0.250000 Cl\n0.666668 0.333334 0.250000 O\n0.173037 0.346074 0.844530 O\n0.173037 0.346074 0.655469 O\n0.826964 0.653927 0.344530 O\n0.687899 0.843950 0.047621 O\n0.826964 0.173038 0.155469 O\n0.843950 0.156052 0.547621 O\n0.653927 0.826964 0.655469 O\n0.346074 0.173037 0.155469 O\n0.843950 0.687899 0.952379 O\n0.312102 0.156051 0.952379 O\n0.687899 0.843950 0.452379 O\n0.333334 0.666668 0.750000 O\n0.312102 0.156051 0.547621 O\n0.843950 0.156052 0.952379 O\n0.156051 0.312102 0.452379 O\n0.346074 0.173037 0.344530 O\n0.156052 0.843950 0.047621 O\n0.156052 0.843950 0.452379 O\n0.826964 0.173038 0.344530 O\n0.173038 0.826964 0.844530 O\n0.843950 0.687899 0.547621 O\n0.156051 0.312102 0.047621 O\n0.826964 0.653927 0.155469 O\n0.173038 0.826964 0.655469 O\n0.653927 0.826964 0.844530 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Ba",
"Al",
"In",
"Ir",
"Cl",
"O"
],
"chemical_system": "Al-Ba-Cl-In-Ir-O",
"density": 6.06045542354921,
"density_atomic": 0.06230374101102653,
"volume": 770.4192271777862,
"volume_molar": 9.665777146406345,
"formula_full": "Ba10 Al4 In4 Ir2 Cl2 O26",
"formula_reduced": "Ba5Al2In2IrClO13",
"formula_anonymous": "ABC2D2E5F13",
"energy_above_hull": 1.873534002395833,
"spacegroup": 194
},
{
"id": "jvasp-96867",
"created_at": "2022-09-04T14:36:21.721251Z",
"updated_at": "2022-09-04T14:36:21.721276Z",
"structure_string": "H32 C8 N4 Cl4\n1.0\n-7.119100 3.579325 4.915135\n7.119100 -3.579325 4.915135\n7.119100 3.579325 -4.915135\nH C N Cl\n32 8 4 4\ndirect\n0.927775 0.858791 0.786565 H\n0.112275 0.402091 0.769870 H\n0.632221 0.342405 0.230130 H\n0.867781 0.097909 0.710185 H\n0.387725 0.157595 0.289816 H\n0.887726 0.597910 0.230130 H\n0.367780 0.657595 0.769870 H\n0.132221 0.902091 0.289815 H\n0.612276 0.842405 0.710185 H\n0.819514 0.258144 0.332883 H\n0.680488 0.013369 0.438631 H\n0.574739 0.241856 0.561370 H\n0.074738 0.513369 0.332882 H\n0.180487 0.741856 0.667118 H\n0.319514 0.986632 0.561369 H\n0.425262 0.758144 0.438631 H\n0.925263 0.486632 0.667119 H\n0.516473 0.144561 0.091680 H\n0.052881 0.424793 0.908321 H\n0.072226 0.141210 0.213436 H\n0.427775 0.641210 0.068984 H\n0.572227 0.358790 0.931017 H\n0.753069 0.779896 0.532965 H\n0.246932 0.220104 0.467036 H\n0.746933 0.279896 0.026828 H\n0.253069 0.720104 0.973173 H\n0.016473 0.924793 0.371912 H\n0.483528 0.855440 0.908321 H\n0.947120 0.575208 0.091680 H\n0.447120 0.355440 0.371912 H\n0.983528 0.075207 0.628089 H\n0.552882 0.644561 0.628088 H\n0.832260 0.022066 0.600250 C\n0.078183 0.477934 0.810193 C\n0.667741 0.267990 0.189807 C\n0.421818 0.232010 0.399751 C\n0.578184 0.767990 0.600250 C\n0.332260 0.732010 0.810193 C\n0.167741 0.977934 0.399750 C\n0.921818 0.522067 0.189807 C\n0.780653 0.852773 0.633425 N\n0.219348 0.147227 0.366576 N\n0.280653 0.647227 0.927880 N\n0.719349 0.352773 0.072121 N\n0.712294 0.637472 0.349764 Cl\n0.212293 0.862529 0.074821 Cl\n0.787708 0.137471 0.925179 Cl\n0.287708 0.362529 0.650237 Cl\n",
"nsites": 48,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N",
"density": 1.0811419843571397,
"density_atomic": 0.09581192549935583,
"volume": 500.98147751265805,
"volume_molar": 6.28537703277917,
"formula_full": "H32 C8 N4 Cl4",
"formula_reduced": "H8C2NCl",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.8290106097916654,
"spacegroup": 72
},
{
"id": "jvasp-24329",
"created_at": "2022-09-04T14:38:18.358583Z",
"updated_at": "2022-09-04T14:38:18.358591Z",
"structure_string": "K8 Zr4 Si8 O28\n1.0\n0.000000 9.629530 0.066493\n5.616510 0.000000 0.000000\n0.000000 -6.522249 -12.640156\nK Zr Si O\n8 4 8 28\ndirect\n0.039045 0.754378 0.428519 K\n0.525656 0.245890 0.407068 K\n0.960955 0.254378 0.071481 K\n0.039045 0.745622 0.928519 K\n0.960956 0.245622 0.571481 K\n0.474344 0.754110 0.592932 K\n0.474344 0.745890 0.092932 K\n0.525656 0.254110 0.907068 K\n0.766430 0.241265 0.773502 Zr\n0.233570 0.741265 0.726499 Zr\n0.233570 0.758735 0.226499 Zr\n0.766430 0.258735 0.273502 Zr\n0.333350 0.250061 0.113879 Si\n0.333350 0.249939 0.613879 Si\n0.666650 0.749939 0.886122 Si\n0.666650 0.750062 0.386122 Si\n0.180219 0.233811 0.870763 Si\n0.819782 0.766189 0.129237 Si\n0.819782 0.733811 0.629238 Si\n0.180219 0.266189 0.370763 Si\n0.324513 0.216822 0.494100 O\n0.478383 0.754049 0.305695 O\n0.215652 0.970666 0.836840 O\n0.206078 0.056379 0.301322 O\n0.784348 0.470666 0.663161 O\n0.987245 0.750360 0.127282 O\n0.987245 0.749640 0.627282 O\n0.675488 0.716822 0.005900 O\n0.784348 0.029334 0.163161 O\n0.215652 0.529334 0.336840 O\n0.793922 0.556379 0.198679 O\n0.521617 0.245951 0.694306 O\n0.521617 0.254049 0.194306 O\n0.012755 0.249640 0.872719 O\n0.757141 0.978649 0.368992 O\n0.248574 0.501782 0.613867 O\n0.324513 0.283178 0.994101 O\n0.478383 0.745951 0.805695 O\n0.012755 0.250360 0.372719 O\n0.242859 0.021351 0.631009 O\n0.751426 0.498218 0.386133 O\n0.757141 0.521351 0.868992 O\n0.248574 0.998218 0.113867 O\n0.242859 0.478649 0.131009 O\n0.751426 0.001782 0.886133 O\n0.675488 0.783178 0.505900 O\n0.793923 0.943621 0.698679 O\n0.206078 0.443621 0.801322 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Zr",
"Si",
"O"
],
"chemical_system": "K-O-Si-Zr",
"density": 3.2917088192719968,
"density_atomic": 0.07046400614752736,
"volume": 681.1988506515586,
"volume_molar": 8.546407008695631,
"formula_full": "K8 Zr4 Si8 O28",
"formula_reduced": "K2ZrSi2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.3527726833333333,
"spacegroup": 14
},
{
"id": "jvasp-97717",
"created_at": "2022-09-04T14:36:03.791882Z",
"updated_at": "2022-09-04T14:36:03.791906Z",
"structure_string": "Os8 O12 F28\n1.0\n5.324234 0.000000 -0.851554\n0.000000 9.891993 0.000000\n0.031406 0.000000 12.189708\nOs O F\n8 12 28\ndirect\n0.996527 0.747470 0.000029 Os\n0.003472 0.247471 0.499971 Os\n0.003472 0.252529 -0.000029 Os\n0.645602 0.491643 0.278440 Os\n0.996528 0.752529 0.500029 Os\n0.645603 0.008357 0.778440 Os\n0.354397 0.991643 0.221561 Os\n0.354398 0.508357 0.721561 Os\n0.594292 0.577968 0.155621 O\n0.500483 0.839885 0.251722 O\n0.499517 0.160115 0.748279 O\n0.452687 0.572204 0.356614 O\n0.405708 0.077969 0.344379 O\n0.405708 0.422031 0.844380 O\n0.452687 0.927796 0.856614 O\n0.547313 0.072204 0.143386 O\n0.499517 0.339885 0.248278 O\n0.594292 0.922031 0.655621 O\n0.547313 0.427796 0.643387 O\n0.500483 0.660114 0.751722 O\n0.799556 0.409457 0.447789 F\n0.193746 0.096013 0.554043 F\n0.714866 0.671880 0.549318 F\n0.095090 0.831698 0.640506 F\n0.200444 0.590543 0.552211 F\n0.904910 0.331698 0.859494 F\n0.719087 0.174501 0.552814 F\n0.020747 0.563526 0.730941 F\n0.020747 0.936473 0.230941 F\n0.200443 0.909456 0.052211 F\n0.799557 0.090543 0.947790 F\n0.906652 0.661105 0.354233 F\n0.093348 0.338895 0.645767 F\n0.093347 0.161105 0.145767 F\n0.280913 0.825499 0.447186 F\n0.285135 0.171880 0.950682 F\n0.285134 0.328120 0.450682 F\n0.906653 0.838895 0.854234 F\n0.280913 0.674501 0.947186 F\n0.095090 0.668301 0.140506 F\n0.193746 0.403987 0.054042 F\n0.979253 0.063526 0.769059 F\n0.806254 0.903987 0.445958 F\n0.714865 0.828119 0.049318 F\n0.904910 0.168301 0.359494 F\n0.806254 0.596013 0.945958 F\n0.719087 0.325499 0.052814 F\n0.979253 0.436474 0.269059 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Os",
"O",
"F"
],
"chemical_system": "F-O-Os",
"density": 5.806370043854273,
"density_atomic": 0.07473569471545193,
"volume": 642.2633814103797,
"volume_molar": 8.05791768301432,
"formula_full": "Os8 O12 F28",
"formula_reduced": "Os2O3F7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 1.714471873125,
"spacegroup": 14
},
{
"id": "jvasp-25580",
"created_at": "2022-09-04T14:38:18.502148Z",
"updated_at": "2022-09-04T14:38:18.502182Z",
"structure_string": "K4 Ce2 Si12 O30\n1.0\n7.844850 -0.000000 3.863570\n3.540670 8.779754 2.706929\n-0.001175 0.009866 9.898526\nK Ce Si O\n4 2 12 30\ndirect\n0.900384 0.345497 0.501363 K\n0.747243 0.154504 0.998638 K\n0.099617 0.654503 0.498638 K\n0.252757 0.845496 0.001363 K\n0.162694 0.250000 0.750000 Ce\n0.837306 0.750000 0.250000 Ce\n0.094272 0.188880 0.143314 Si\n0.743359 0.569831 0.879310 Si\n0.373042 0.920535 0.270672 Si\n0.573534 0.688880 0.643314 Si\n0.626959 0.079465 0.729328 Si\n0.905728 0.811120 0.856686 Si\n0.426466 0.311120 0.356686 Si\n0.435751 0.420536 0.770672 Si\n0.564249 0.579464 0.229328 Si\n0.807499 0.069831 0.379310 Si\n0.256641 0.430169 0.120690 Si\n0.192500 0.930169 0.620690 Si\n0.532125 0.538360 0.650619 O\n0.869710 0.659447 0.865391 O\n0.237409 0.316741 0.497283 O\n0.569699 0.920406 0.240421 O\n0.130583 0.582059 0.208246 O\n0.051433 0.183259 0.002717 O\n0.948568 0.816741 0.997283 O\n0.920888 0.917941 0.291754 O\n0.919426 0.187415 0.304318 O\n0.730526 0.579594 0.259580 O\n0.762591 0.683259 0.502717 O\n0.779030 0.035119 0.559082 O\n0.079112 0.082059 0.708246 O\n0.220970 0.964881 0.440919 O\n0.588842 0.687415 0.804318 O\n0.080574 0.812585 0.695683 O\n0.411159 0.312585 0.195683 O\n0.430301 0.079594 0.759580 O\n0.394547 0.840553 0.634610 O\n0.269475 0.420406 0.740421 O\n0.605453 0.159447 0.365391 O\n0.394082 0.750000 0.250000 O\n0.130291 0.340553 0.134609 O\n0.467876 0.461640 0.349382 O\n0.605918 0.250000 0.750000 O\n0.721104 0.961640 0.849382 O\n0.278896 0.038360 0.150618 O\n0.626771 0.535118 0.059082 O\n0.869417 0.417941 0.791754 O\n0.373229 0.464882 0.940919 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Ce",
"Si",
"O"
],
"chemical_system": "Ce-K-O-Si",
"density": 3.0535438448356524,
"density_atomic": 0.07040861721959514,
"volume": 681.7347349727714,
"volume_molar": 8.553130281223591,
"formula_full": "K4 Ce2 Si12 O30",
"formula_reduced": "K2Ce(Si2O5)3",
"formula_anonymous": "AB2C6D15",
"energy_above_hull": 2.8153335666666663,
"spacegroup": 15
},
{
"id": "jvasp-88283",
"created_at": "2022-09-04T14:36:04.100034Z",
"updated_at": "2022-09-04T14:36:04.100064Z",
"structure_string": "Na8 Zn4 P8 O28\n1.0\n7.771738 0.000000 0.000000\n0.000000 7.771738 0.000000\n0.000000 0.000000 10.264515\nNa Zn P O\n8 4 8 28\ndirect\n0.356750 0.356750 0.500000 Na\n0.806126 0.193875 0.500000 Na\n0.643251 0.643251 0.500000 Na\n0.143250 0.856750 0.000000 Na\n0.193875 0.806126 0.500000 Na\n0.856750 0.143250 0.000000 Na\n0.693875 0.693875 0.000000 Na\n0.306126 0.306126 0.000000 Na\n0.500000 0.000000 0.750000 Zn\n0.500000 0.000000 0.250000 Zn\n0.000000 0.500000 0.250000 Zn\n0.000000 0.500000 0.750000 Zn\n0.638731 0.361269 0.791122 P\n0.361269 0.638731 0.791122 P\n0.361269 0.638731 0.208878 P\n0.861269 0.861269 0.291122 P\n0.138731 0.138731 0.708877 P\n0.138731 0.138731 0.291122 P\n0.638731 0.361269 0.208878 P\n0.861269 0.861269 0.708877 P\n0.136318 0.136318 0.143971 O\n0.636319 0.363682 0.356028 O\n0.636319 0.363682 0.643971 O\n0.363682 0.636319 0.643971 O\n0.080863 0.307750 0.355858 O\n0.500000 0.500000 0.848670 O\n0.919137 0.692250 0.355858 O\n0.307750 0.080863 0.644142 O\n0.807750 0.419137 0.855858 O\n0.192250 0.580863 0.855858 O\n0.419137 0.807750 0.144142 O\n0.580863 0.192250 0.144142 O\n0.692250 0.919137 0.644142 O\n0.919137 0.692250 0.644142 O\n0.080863 0.307750 0.644142 O\n0.500000 0.500000 0.151330 O\n0.692250 0.919137 0.355858 O\n0.807750 0.419137 0.144142 O\n0.580863 0.192250 0.855858 O\n0.419137 0.807750 0.855858 O\n0.307750 0.080863 0.355858 O\n0.863682 0.863682 0.856028 O\n0.136318 0.136318 0.856028 O\n0.863682 0.863682 0.143971 O\n0.363682 0.636319 0.356028 O\n0.000000 0.000000 0.348670 O\n0.192250 0.580863 0.144142 O\n0.000000 0.000000 0.651330 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 3.0569238750884495,
"density_atomic": 0.07742237705770984,
"volume": 619.9757980076134,
"volume_molar": 7.778294840406616,
"formula_full": "Na8 Zn4 P8 O28",
"formula_reduced": "Na2ZnP2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.8289769916666665,
"spacegroup": 136
},
{
"id": "jvasp-97901",
"created_at": "2022-09-04T14:35:59.432515Z",
"updated_at": "2022-09-04T14:35:59.432535Z",
"structure_string": "Na4 H8 C4 S4 O16 F12\n1.0\n6.741793 0.000000 0.000000\n0.000000 9.348771 -3.502765\n0.000000 -0.885218 10.268317\nNa H C S O F\n4 8 4 4 16 12\ndirect\n0.019589 0.544388 0.751274 Na\n0.480411 0.544388 0.251274 Na\n0.980411 0.455612 0.248727 Na\n0.519589 0.455612 0.748727 Na\n0.814386 0.741849 0.322229 H\n0.201519 0.266936 0.609925 H\n0.314387 0.258150 0.177771 H\n0.701519 0.733063 0.890075 H\n0.185613 0.258150 0.677771 H\n0.298481 0.266937 0.109925 H\n0.798481 0.733063 0.390075 H\n0.685613 0.741849 0.822230 H\n0.814495 0.107076 0.882508 C\n0.185504 0.892924 0.117493 C\n0.314496 0.892924 0.617493 C\n0.685504 0.107076 0.382508 C\n0.708777 0.294860 0.925994 S\n0.208777 0.705140 0.574007 S\n0.291223 0.705140 0.074007 S\n0.791223 0.294860 0.425994 S\n0.025676 0.727266 0.652854 O\n0.797003 0.368404 0.581322 O\n-0.025676 0.272734 0.347147 O\n0.118783 0.648540 0.138985 O\n0.525676 0.272734 0.847147 O\n0.202996 0.631596 0.418678 O\n0.796752 0.506223 0.897609 O\n0.703247 0.506223 0.397609 O\n0.296753 0.493777 0.602392 O\n0.702996 0.368404 0.081322 O\n0.297004 0.631596 0.918678 O\n0.881216 0.351460 0.861015 O\n0.474324 0.727266 0.152854 O\n0.618783 0.351460 0.361015 O\n0.203247 0.493777 0.102392 O\n0.381216 0.648540 0.638985 O\n0.494558 0.879656 0.555425 F\n0.505442 0.120344 0.444576 F\n0.189895 0.962358 0.563729 F\n0.994558 0.120344 0.944576 F\n0.810104 0.037642 0.436272 F\n0.168729 0.972441 0.260681 F\n0.310104 0.962358 0.063729 F\n0.689895 0.037641 0.936272 F\n0.331271 0.972441 0.760681 F\n0.831270 0.027559 0.739320 F\n0.005442 0.879656 0.055425 F\n0.668729 0.027559 0.239320 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Na-O-S",
"density": 2.015869371139096,
"density_atomic": 0.076642816777415,
"volume": 626.2817837110675,
"volume_molar": 7.85741053527484,
"formula_full": "Na4 H8 C4 S4 O16 F12",
"formula_reduced": "NaH2CSO4F3",
"formula_anonymous": "ABCD2E3F4",
"energy_above_hull": 2.107125320625,
"spacegroup": 14
},
{
"id": "jvasp-21533",
"created_at": "2022-09-04T14:36:02.571367Z",
"updated_at": "2022-09-04T14:36:02.571390Z",
"structure_string": "Er8 P8 S32\n1.0\n9.545149 0.000000 -4.672753\n-2.287510 9.266993 -4.672753\n0.010693 0.013653 12.107275\nEr P S\n8 8 32\ndirect\n0.125000 0.375000 0.250000 Er\n0.875000 0.625000 0.750000 Er\n0.625000 0.875000 0.250000 Er\n0.375000 0.625000 0.750000 Er\n0.625000 0.375000 0.250000 Er\n0.125000 0.875000 0.250000 Er\n0.875000 0.125000 0.750000 Er\n0.375000 0.125000 0.750000 Er\n0.287443 0.250000 0.500000 P\n0.787443 0.250000 0.500000 P\n0.750000 0.787443 0.000000 P\n0.250000 0.712557 0.000000 P\n0.712557 0.750000 0.500000 P\n0.212557 0.750000 0.500000 P\n0.250000 0.212557 0.000000 P\n0.750000 0.287443 0.000000 P\n0.910274 0.884065 0.991779 S\n0.165279 0.728205 0.820001 S\n0.089726 0.115935 0.008221 S\n0.392286 0.089726 0.508221 S\n0.115934 0.918495 0.508221 S\n0.107713 0.581504 0.491779 S\n0.410274 0.107713 0.991779 S\n0.908204 0.845278 0.679999 S\n0.384065 0.410274 0.491779 S\n0.918495 0.392286 0.008221 S\n0.581504 0.384065 0.991779 S\n0.771794 0.334720 0.679999 S\n0.845279 0.771794 0.179999 S\n0.334720 0.908204 0.179999 S\n0.607713 0.910274 0.491779 S\n0.884065 0.081505 0.491779 S\n0.418495 0.615934 0.008221 S\n0.589726 0.892286 0.008221 S\n0.892286 0.418495 0.508221 S\n0.615935 0.589725 0.508221 S\n0.345279 0.408204 0.179999 S\n0.081504 0.607713 0.991779 S\n0.271794 0.345278 0.679999 S\n0.665279 0.091795 0.820001 S\n0.154721 0.228205 0.820001 S\n0.228205 0.665279 0.320001 S\n0.091795 0.154721 0.320001 S\n0.654721 0.591795 0.820001 S\n0.728205 0.654721 0.320001 S\n0.591796 0.165279 0.320001 S\n0.408204 0.834720 0.679999 S\n0.834720 0.271794 0.179999 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Er",
"P",
"S"
],
"chemical_system": "Er-P-S",
"density": 4.045303150894791,
"density_atomic": 0.04476923442482696,
"volume": 1072.164860906833,
"volume_molar": 13.451516063139103,
"formula_full": "Er8 P8 S32",
"formula_reduced": "ErPS4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.020420916666667,
"spacegroup": 142
}
]
}