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=53",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=51",
"results": [
{
"id": "jvasp-104128",
"created_at": "2022-09-04T14:36:55.986086Z",
"updated_at": "2022-09-04T14:36:55.986105Z",
"structure_string": "H16 C22 S2 O2\n1.0\n3.763735 -0.207386 0.321278\n0.610152 8.320106 1.999896\n-0.153482 -0.594092 12.786773\nH C S O\n16 22 2 2\ndirect\n0.243291 0.427803 0.860466 H\n0.430872 0.669867 0.236462 H\n0.431039 0.669832 0.736497 H\n0.815516 0.709397 0.087488 H\n0.026889 0.953722 0.464950 H\n0.027091 0.953722 0.964963 H\n0.386522 0.944658 0.124742 H\n0.386686 0.944622 0.624753 H\n0.815389 0.709372 0.587470 H\n0.909510 0.490140 0.210962 H\n0.671946 0.212346 0.808289 H\n0.671363 0.212414 0.308285 H\n0.773479 0.891633 0.696888 H\n0.773308 0.891658 0.196872 H\n0.243212 0.427822 0.360434 H\n0.909907 0.490095 0.710938 H\n0.072770 0.836755 0.444125 C\n0.017568 0.549367 0.984087 C\n0.017489 0.549374 0.484055 C\n0.246331 0.827561 0.844662 C\n0.300505 0.680047 0.813745 C\n0.189576 0.542665 0.884053 C\n0.189470 0.542670 0.384024 C\n0.300349 0.680066 0.313721 C\n0.072938 0.836758 0.944142 C\n0.246171 0.827583 0.344641 C\n0.959003 0.700272 0.511853 C\n0.898645 0.409743 0.060490 C\n0.548916 0.977776 0.685159 C\n0.548751 0.977794 0.185150 C\n0.672937 0.144726 0.654184 C\n0.672787 0.144757 0.154182 C\n0.898652 0.409725 0.560467 C\n0.723401 0.246269 0.722571 C\n0.723039 0.246315 0.222574 C\n0.848596 0.395782 0.669705 C\n0.848326 0.395817 0.169716 C\n0.959137 0.700281 0.011872 C\n0.780237 0.234548 0.023460 S\n0.780091 0.234556 0.523447 S\n0.343984 0.971269 0.785130 O\n0.343817 0.971286 0.285119 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.5365901584128596,
"density_atomic": 0.10322939082428913,
"volume": 406.8608723216228,
"volume_molar": 5.833746292517144,
"formula_full": "H16 C22 S2 O2",
"formula_reduced": "H8C11SO",
"formula_anonymous": "ABC8D11",
"energy_above_hull": 5.506398738095238,
"spacegroup": 1
},
{
"id": "jvasp-96874",
"created_at": "2022-09-04T14:35:59.599837Z",
"updated_at": "2022-09-04T14:35:59.599867Z",
"structure_string": "Cu2 H24 N4 Cl8 O4\n1.0\n7.478141 0.000000 0.000000\n-0.000000 7.478141 0.000000\n0.000000 0.000000 7.861199\nCu H N Cl O\n2 24 4 8 4\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.075750 0.415290 0.174041 H\n0.924250 0.584710 0.174041 H\n0.575750 0.084710 0.674041 H\n0.424250 0.915290 0.674041 H\n0.924250 0.584710 0.825959 H\n0.424250 0.915290 0.325959 H\n0.575750 0.084710 0.325959 H\n0.415290 0.075750 0.174041 H\n0.584710 0.924250 0.174041 H\n0.084710 0.575750 0.674041 H\n0.915290 0.424250 0.674041 H\n0.075750 0.415290 0.825959 H\n0.415290 0.075750 0.825959 H\n0.915290 0.424250 0.325959 H\n0.084710 0.575750 0.325959 H\n0.077199 0.077199 0.322294 H\n0.922801 0.922801 0.322294 H\n0.422801 0.577199 0.822295 H\n0.577199 0.422801 0.822295 H\n0.922801 0.922801 0.677706 H\n0.077199 0.077199 0.677706 H\n0.577199 0.422801 0.177706 H\n0.422801 0.577199 0.177706 H\n0.584710 0.924250 0.825959 H\n0.500000 0.000000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.250000 N\n0.280615 0.719384 0.500000 Cl\n0.719384 0.280615 0.500000 Cl\n0.219384 0.219384 0.000000 Cl\n0.780615 0.780615 0.000000 Cl\n0.279832 0.720168 0.000000 Cl\n0.720168 0.279832 0.000000 Cl\n0.220168 0.220168 0.500000 Cl\n0.779832 0.779832 0.500000 Cl\n0.500000 0.500000 0.748302 O\n0.500000 0.500000 0.251698 O\n0.000000 0.000000 0.751698 O\n0.000000 0.000000 0.248302 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Cu",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-N-O",
"density": 2.096099832787508,
"density_atomic": 0.0955373522979661,
"volume": 439.6186307216109,
"volume_molar": 6.303441130771431,
"formula_full": "Cu2 H24 N4 Cl8 O4",
"formula_reduced": "CuH12N2(Cl2O)2",
"formula_anonymous": "AB2C2D4E12",
"energy_above_hull": 2.7422247723809523,
"spacegroup": 136
},
{
"id": "jvasp-101369",
"created_at": "2022-09-04T14:36:22.359018Z",
"updated_at": "2022-09-04T14:36:22.359042Z",
"structure_string": "Mn4 Si2 P8 O28\n1.0\n5.037461 0.000043 -0.000015\n-2.518946 8.331063 -2.016575\n0.000028 -0.010024 12.447651\nMn Si P O\n4 2 8 28\ndirect\n0.092221 0.491566 0.631280 Mn\n0.400814 0.491573 0.131276 Mn\n0.599930 0.507091 0.867870 Mn\n0.908537 0.507083 0.367883 Mn\n0.157813 0.999337 0.749589 Si\n0.842928 0.999323 0.249577 Si\n0.692828 0.730205 0.586639 P\n0.038825 0.730210 0.086634 P\n0.488337 0.240795 0.629541 P\n0.753859 0.240796 0.129550 P\n0.512437 0.757851 0.369617 P\n0.246866 0.757869 0.869615 P\n0.307941 0.268437 0.412523 P\n0.961894 0.268446 0.912526 P\n0.484039 0.275101 0.114310 O\n0.130788 0.818124 0.987241 O\n0.312001 0.180522 0.511915 O\n0.609420 0.621618 0.299641 O\n-0.012916 0.377039 0.199516 O\n0.391361 0.377039 0.699506 O\n0.013643 0.621635 0.799641 O\n0.033307 0.130816 0.826702 O\n0.792462 0.275102 0.614301 O\n0.901888 0.867822 0.672463 O\n0.967394 0.867831 0.172458 O\n0.098885 0.130817 0.326698 O\n0.779578 0.591204 0.046544 O\n0.187712 0.407443 0.452615 O\n0.221151 0.407446 0.952610 O\n0.813057 0.591197 0.546551 O\n0.282828 0.695168 0.132949 O\n0.586983 0.303477 0.366204 O\n0.717899 0.303492 0.866206 O\n0.413783 0.695168 0.632955 O\n0.869919 0.180538 0.011921 O\n0.688789 0.818112 0.487241 O\n0.387292 0.081697 0.672158 O\n0.304957 0.916985 0.827017 O\n0.613464 0.916959 0.327010 O\n0.695793 0.081684 0.172154 O\n0.516676 0.723555 0.884861 O\n0.208316 0.723535 0.384867 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Mn",
"Si",
"P",
"O"
],
"chemical_system": "Mn-O-P-Si",
"density": 3.0893260653867665,
"density_atomic": 0.08041430520536995,
"volume": 522.2951301106971,
"volume_molar": 7.488892361402695,
"formula_full": "Mn4 Si2 P8 O28",
"formula_reduced": "Mn2Si(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy_above_hull": 3.350836861083744,
"spacegroup": 15
},
{
"id": "jvasp-112219",
"created_at": "2022-09-04T14:38:43.843058Z",
"updated_at": "2022-09-04T14:38:43.843086Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.255063 -0.011613 -0.528401\n-1.894379 4.240574 -0.134204\n-0.360494 -0.406859 19.532777\nSn H C F\n2 24 12 4\ndirect\n0.932657 0.507796 0.526903 Sn\n0.808104 0.017685 0.024625 Sn\n0.490161 0.994471 0.898581 H\n0.325488 0.619861 0.930869 H\n0.834061 0.526979 0.900750 H\n0.970357 0.881021 0.861139 H\n0.353885 0.251720 0.395998 H\n0.142900 0.628893 0.403953 H\n0.857478 0.807434 0.418784 H\n0.753865 0.455692 0.274924 H\n0.472757 0.612789 0.301156 H\n0.260017 0.914000 0.250586 H\n0.979082 0.071827 0.276592 H\n0.641400 0.100682 0.371206 H\n0.267995 0.314867 0.816146 H\n0.639998 0.383781 0.778770 H\n0.978206 0.318774 0.689467 H\n0.377759 0.419073 0.661290 H\n0.934047 0.806111 0.646412 H\n0.380289 0.273647 0.155642 H\n0.358672 0.939284 0.626068 H\n0.094047 0.426668 0.180116 H\n0.589960 0.901627 0.147061 H\n0.872292 0.718084 0.133456 H\n0.248416 0.810697 0.775298 H\n0.645973 0.907900 0.745995 H\n0.520533 0.396644 0.298865 C\n0.741011 0.685693 0.873192 C\n0.892320 0.586170 0.419050 C\n0.590080 0.314685 0.373098 C\n0.560871 0.810797 0.920273 C\n0.212624 0.130362 0.252747 C\n0.143894 0.211902 0.178448 C\n0.215961 0.521176 0.682575 C\n0.407864 0.706926 0.753596 C\n0.840850 0.940775 0.132570 C\n0.127831 0.728846 0.631701 C\n0.505947 0.503873 0.804612 C\n0.998770 0.497134 0.026461 F\n0.733456 0.032136 0.529101 F\n0.392125 0.399759 0.527096 F\n0.337903 0.128643 0.022080 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"F"
],
"chemical_system": "C-F-H-Sn",
"density": 2.281814479197956,
"density_atomic": 0.11980488097083204,
"volume": 350.57002402285605,
"volume_molar": 5.026623883100525,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 4.036098203095238,
"spacegroup": 1
},
{
"id": "jvasp-103890",
"created_at": "2022-09-04T14:36:56.672224Z",
"updated_at": "2022-09-04T14:36:56.672242Z",
"structure_string": "Ti1 H24 C13 O4\n1.0\n4.899813 -0.017654 -0.655557\n-0.682333 6.788775 -2.233653\n-0.121746 -0.207251 10.969320\nTi H C O\n1 24 13 4\ndirect\n0.478775 0.587605 0.883875 Ti\n0.962537 0.813497 0.540670 H\n0.310015 0.527589 0.633115 H\n0.202561 0.762161 0.727608 H\n0.488061 0.673376 0.137283 H\n0.137031 0.613612 0.052039 H\n0.861368 0.864953 0.395308 H\n0.023706 0.532134 0.718339 H\n0.511907 0.082737 0.514981 H\n0.865290 0.172020 0.574357 H\n0.877730 0.034492 0.751893 H\n0.524752 0.930410 0.696290 H\n0.346646 0.417383 0.054171 H\n0.004600 0.187318 0.373110 H\n0.698671 0.091082 0.258071 H\n0.415024 0.713032 0.514892 H\n0.419928 0.682878 0.349732 H\n-0.004274 0.510446 0.329872 H\n0.140777 0.992106 0.167859 H\n0.684127 0.418617 0.219913 H\n0.062884 0.119474 0.973633 H\n0.789093 0.244280 0.042467 H\n0.770848 0.479370 0.513026 H\n0.463240 0.367913 0.402920 H\n0.241050 0.244470 0.197974 H\n0.549220 0.682918 0.440529 C\n0.643853 0.476897 0.421119 C\n0.806966 0.407867 0.308867 C\n0.909153 0.118722 0.036400 C\n0.060593 0.134167 0.173953 C\n0.886033 0.196626 0.282443 C\n0.726135 0.928326 0.974475 C\n0.706608 0.051603 0.563883 C\n0.786996 0.850957 0.482206 C\n0.586405 0.243102 0.781058 C\n0.224167 0.607845 0.720604 C\n0.346165 0.569440 0.052315 C\n0.676241 0.052143 0.702554 C\n0.767581 0.393758 0.846741 O\n0.831130 0.768719 0.914003 O\n0.470497 0.906664 0.979853 O\n0.334702 0.273133 0.783342 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.3409213086061826,
"density_atomic": 0.1160731592039553,
"volume": 361.84075877697666,
"volume_molar": 5.1882285287146646,
"formula_full": "Ti1 H24 C13 O4",
"formula_reduced": "TiH24C13O4",
"formula_anonymous": "AB4C13D24",
"energy_above_hull": 4.744183150793651,
"spacegroup": 1
},
{
"id": "jvasp-112055",
"created_at": "2022-09-04T14:38:43.039837Z",
"updated_at": "2022-09-04T14:38:43.039857Z",
"structure_string": "H14 C22 S2 N2 O2\n1.0\n3.816128 -0.006858 0.305261\n0.562246 9.661233 3.580738\n0.009086 0.033981 11.075707\nH C S N O\n14 22 2 2 2\ndirect\n0.178533 0.227534 0.666049 H\n0.103380 0.832839 0.432324 H\n0.624469 0.082110 0.723569 H\n0.625694 0.582376 0.723478 H\n0.542484 0.186216 0.492372 H\n0.543803 0.686479 0.492279 H\n0.930090 0.644470 0.891256 H\n0.102098 0.332549 0.432397 H\n0.507321 0.370559 0.057361 H\n0.507096 0.870467 0.057354 H\n0.458518 0.274413 0.306746 H\n0.458068 0.774265 0.306733 H\n0.179644 0.727760 0.665980 H\n0.929822 0.144497 0.891260 H\n0.914094 0.899584 0.711494 C\n0.825103 0.519883 0.441816 C\n0.825132 0.019916 0.441822 C\n0.962118 0.358144 0.852213 C\n0.040177 0.828684 0.628344 C\n0.039611 0.328568 0.628377 C\n0.998068 0.388613 0.495745 C\n0.998700 0.888763 0.495711 C\n0.914167 0.399601 0.711487 C\n0.962021 0.858133 0.852220 C\n0.683446 0.085984 0.528402 C\n0.792441 0.593645 0.304189 C\n0.730308 0.028311 0.658759 C\n0.730985 0.528452 0.658708 C\n0.792533 0.093705 0.304196 C\n0.842637 0.189029 0.062627 C\n0.842656 0.688990 0.062624 C\n0.611186 0.220364 0.250321 C\n0.610975 0.720275 0.250311 C\n0.636455 0.273788 0.115201 C\n0.636317 0.773717 0.115192 C\n0.684112 0.586113 0.528352 C\n0.999054 0.539949 0.181802 S\n0.998980 0.039972 0.181805 S\n0.929389 0.221569 0.930042 N\n0.929487 0.721547 0.930042 N\n0.003414 0.450188 0.898188 O\n0.003092 0.950197 0.898195 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.6385025372191964,
"density_atomic": 0.1029659319089469,
"volume": 407.90190717781036,
"volume_molar": 5.848673098326734,
"formula_full": "H14 C22 S2 N2 O2",
"formula_reduced": "H7C11SNO",
"formula_anonymous": "ABCD7E11",
"energy_above_hull": 5.661766035714286,
"spacegroup": 1
},
{
"id": "jvasp-112053",
"created_at": "2022-09-04T14:38:42.920481Z",
"updated_at": "2022-09-04T14:38:42.920493Z",
"structure_string": "H14 C22 S4 N2\n1.0\n3.739031 0.238769 -0.272716\n-0.812145 10.488748 -4.022252\n0.131432 -0.245965 11.023791\nH C S N\n14 22 4 2\ndirect\n0.770858 0.841775 0.009194 H\n0.746777 0.611102 0.386789 H\n0.305205 0.786091 0.840721 H\n0.305204 0.786092 0.340721 H\n0.280065 0.552523 0.717677 H\n0.280064 0.552524 0.217677 H\n0.955476 0.003700 0.672914 H\n0.746777 0.611102 0.886788 H\n0.718504 0.415221 0.280777 H\n0.718503 0.415221 0.780777 H\n0.767644 0.171095 0.190302 H\n0.767644 0.171095 0.690302 H\n0.770857 0.841775 0.509194 H\n0.955477 0.003700 0.172915 H\n0.042251 0.830912 0.683513 C\n0.014890 0.561667 0.041504 C\n0.014890 0.561667 0.541504 C\n0.137378 0.054549 0.861370 C\n0.883712 0.778024 0.554876 C\n0.883713 0.778025 0.054877 C\n0.870343 0.647277 0.985996 C\n0.870343 0.647278 0.485996 C\n0.042251 0.830913 0.183513 C\n0.137379 0.054550 0.361370 C\n0.167827 0.615551 0.670751 C\n0.055028 0.185344 0.876237 C\n0.183854 0.747514 0.741582 C\n0.183854 0.747515 0.241582 C\n0.055029 0.185344 0.376237 C\n0.002604 0.424512 0.464111 C\n0.002604 0.424512 0.964111 C\n0.850651 0.364497 0.337073 C\n0.850650 0.364496 0.837073 C\n0.878597 0.230676 0.287876 C\n0.878597 0.230676 0.787876 C\n0.167827 0.615551 0.170751 C\n0.181413 0.311499 0.022019 S\n0.181413 0.311499 0.522019 S\n0.336417 0.022787 0.986228 S\n0.336417 0.022787 0.486228 S\n0.041890 0.965515 0.239977 N\n0.041890 0.965515 0.739977 N\n",
"nsites": 42,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S",
"density": 1.6746331376916748,
"density_atomic": 0.09745636444332734,
"volume": 430.96210534740163,
"volume_molar": 6.179320144352384,
"formula_full": "H14 C22 S4 N2",
"formula_reduced": "H7C11S2N",
"formula_anonymous": "AB2C7D11",
"energy_above_hull": 5.634767297619048,
"spacegroup": 1
},
{
"id": "jvasp-25801",
"created_at": "2022-09-04T14:37:44.153365Z",
"updated_at": "2022-09-04T14:37:44.153398Z",
"structure_string": "Ba10 As6 Cl2 O24\n1.0\n5.325601 -9.224212 0.000000\n5.325601 9.224212 0.000000\n0.000000 0.000000 7.817853\nBa As Cl O\n10 6 2 24\ndirect\n0.666667 0.333333 0.499004 Ba\n0.333333 0.666667 0.500996 Ba\n0.012486 0.757034 0.750000 Ba\n0.333333 0.666667 0.999004 Ba\n0.744547 0.987513 0.750000 Ba\n0.242966 0.255452 0.750000 Ba\n0.757034 0.744547 0.250000 Ba\n0.987513 0.242966 0.250000 Ba\n0.666667 0.333333 0.000996 Ba\n0.255452 0.012486 0.250000 Ba\n0.628301 0.593927 0.750000 As\n0.406073 0.034373 0.750000 As\n0.034373 0.628301 0.250000 As\n0.593927 0.965626 0.250000 As\n0.965626 0.371699 0.750000 As\n0.371699 0.406073 0.250000 As\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.472025 0.593306 0.250000 O\n0.261053 0.355903 0.427387 O\n0.519226 0.670826 0.750000 O\n0.261053 0.355903 0.072613 O\n0.151601 0.480774 0.750000 O\n0.738947 0.644096 0.572613 O\n0.355903 0.094851 0.927387 O\n0.480774 0.329174 0.250000 O\n0.905148 0.261053 0.572613 O\n0.905148 0.261053 0.927387 O\n0.878719 0.472025 0.750000 O\n0.355903 0.094851 0.572613 O\n0.738947 0.644096 0.927387 O\n0.593306 0.121281 0.750000 O\n0.121281 0.527975 0.250000 O\n0.848399 0.519226 0.250000 O\n0.670826 0.151601 0.250000 O\n0.094851 0.738947 0.427387 O\n0.406694 0.878719 0.250000 O\n0.644096 0.905148 0.427387 O\n0.329174 0.848399 0.750000 O\n0.644096 0.905148 0.072613 O\n0.094851 0.738947 0.072613 O\n0.527975 0.406694 0.750000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"As",
"Cl",
"O"
],
"chemical_system": "As-Ba-Cl-O",
"density": 4.924119050296212,
"density_atomic": 0.054680678316069285,
"volume": 768.0958117825186,
"volume_molar": 11.013288323144744,
"formula_full": "Ba10 As6 Cl2 O24",
"formula_reduced": "Ba5As3ClO12",
"formula_anonymous": "AB3C5D12",
"energy_above_hull": 1.9805171984523808,
"spacegroup": 176
},
{
"id": "jvasp-97540",
"created_at": "2022-09-04T14:35:59.861427Z",
"updated_at": "2022-09-04T14:35:59.861457Z",
"structure_string": "Zn2 H16 C8 O16\n1.0\n4.354798 6.734920 -0.699570\n-4.354798 6.734920 0.699570\n0.022317 0.000000 6.599075\nZn H C O\n2 16 8 16\ndirect\n0.500000 -0.000000 0.500000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.488115 0.759853 0.253876 H\n0.759853 0.488114 0.246124 H\n0.511886 0.240146 0.746123 H\n0.240147 0.511885 0.753876 H\n0.712004 0.417062 0.045557 H\n0.417062 0.712004 0.454443 H\n0.287996 0.582938 0.954442 H\n0.582939 0.287996 0.545557 H\n0.151136 0.350991 0.389769 H\n0.649009 0.848864 0.889769 H\n0.848864 0.649008 0.610230 H\n0.553375 0.145053 0.122383 H\n0.145053 0.553375 0.377617 H\n0.446625 0.854947 0.877616 H\n0.854947 0.446624 0.622382 H\n0.350991 0.151136 0.110231 H\n0.132617 0.900872 0.003336 C\n0.867383 0.099128 0.996663 C\n0.099128 0.867382 0.503336 C\n0.900872 0.132617 0.496663 C\n0.900352 0.949046 0.504425 C\n0.050954 0.099648 0.004425 C\n0.099648 0.050954 0.495574 C\n0.949047 0.900351 0.995574 C\n0.216660 0.705603 0.505924 O\n0.294397 0.783340 0.005924 O\n0.783340 0.294397 0.494076 O\n0.880487 0.784382 0.989654 O\n0.784383 0.880486 0.510345 O\n0.119514 0.215618 0.010345 O\n0.215618 0.119513 0.489654 O\n0.514057 0.746751 0.403884 O\n0.253249 0.485943 0.903884 O\n0.485943 0.253248 0.596115 O\n0.098985 0.473371 0.307558 O\n0.473372 0.098985 0.192442 O\n0.901015 0.526628 0.692442 O\n0.526629 0.901015 0.807557 O\n0.746752 0.514057 0.096116 O\n0.705603 0.216660 0.994075 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.1395309001801133,
"density_atomic": 0.10844259438834176,
"volume": 387.30168931217725,
"volume_molar": 5.553298308627903,
"formula_full": "Zn2 H16 C8 O16",
"formula_reduced": "ZnH8(CO2)4",
"formula_anonymous": "AB4C8D8",
"energy_above_hull": 3.7247504,
"spacegroup": 15
},
{
"id": "jvasp-29258",
"created_at": "2022-09-04T14:37:39.362825Z",
"updated_at": "2022-09-04T14:37:39.362842Z",
"structure_string": "Zr12 C2 Cl28\n1.0\n9.446717 0.003360 -0.000000\n-1.052497 9.387903 -0.000000\n-0.000000 0.000000 11.527650\nZr C Cl\n12 2 28\ndirect\n0.453899 0.687846 0.882609 Zr\n0.187846 0.953899 0.617391 Zr\n0.312153 0.546100 0.117391 Zr\n0.546100 0.312153 0.117391 Zr\n0.953900 0.187847 0.617391 Zr\n0.812154 0.046100 0.382609 Zr\n0.687847 0.453899 0.882609 Zr\n0.351243 0.351243 0.892584 Zr\n0.148757 0.148757 0.392584 Zr\n0.851243 0.851243 0.607416 Zr\n0.648757 0.648757 0.107416 Zr\n0.046100 0.812153 0.382609 Zr\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.286234 0.536164 0.749309 Cl\n0.746461 0.253539 0.500000 Cl\n0.753540 0.246460 0.000000 Cl\n0.253539 0.746460 0.500000 Cl\n0.246460 0.753539 0.000000 Cl\n0.842989 0.842988 0.235008 Cl\n0.657011 0.657011 0.735008 Cl\n0.342989 0.342989 0.264992 Cl\n0.157011 0.157011 0.764992 Cl\n0.093597 0.593597 0.250000 Cl\n0.906403 0.406403 0.750000 Cl\n0.593597 0.093597 0.250000 Cl\n0.213766 0.963835 0.249309 Cl\n0.129000 0.379287 0.008724 Cl\n0.879287 0.629000 0.491276 Cl\n0.620713 0.871000 0.991276 Cl\n0.871000 0.620713 0.991276 Cl\n0.629000 0.879287 0.491276 Cl\n0.120713 0.371000 0.508724 Cl\n0.406403 0.906403 0.750000 Cl\n0.963836 0.213766 0.249309 Cl\n0.536164 0.286234 0.749309 Cl\n0.713766 0.463836 0.250691 Cl\n0.786234 0.036164 0.750691 Cl\n0.036164 0.786234 0.750691 Cl\n0.463836 0.713766 0.250691 Cl\n0.371000 0.120713 0.508724 Cl\n0.379287 0.129000 0.008724 Cl\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zr",
"C",
"Cl"
],
"chemical_system": "C-Cl-Zr",
"density": 3.429340896991935,
"density_atomic": 0.04108106482285929,
"volume": 1022.3688256646498,
"volume_molar": 14.659164230448622,
"formula_full": "Zr12 C2 Cl28",
"formula_reduced": "Zr6CCl14",
"formula_anonymous": "AB6C14",
"energy_above_hull": 1.9212835211904769,
"spacegroup": 64
},
{
"id": "jvasp-59298",
"created_at": "2022-09-04T14:38:04.429994Z",
"updated_at": "2022-09-04T14:38:04.430004Z",
"structure_string": "Sr6 Al12 O24\n1.0\n4.489666 -7.776328 -0.000000\n4.489666 7.776328 -0.000000\n-0.000000 0.000000 8.422156\nSr Al O\n6 12 24\ndirect\n0.666668 0.333333 0.281714 Sr\n0.333333 0.666668 0.781714 Sr\n0.666668 0.333333 0.742308 Sr\n0.333333 0.666668 0.242308 Sr\n0.000000 0.000000 0.760667 Sr\n0.000000 0.000000 0.260667 Sr\n0.663687 0.979395 0.554190 Al\n0.684293 0.663687 0.054190 Al\n0.979395 0.315708 0.054190 Al\n0.315708 0.336314 0.554190 Al\n0.336314 0.020606 0.054190 Al\n0.020606 0.684293 0.554190 Al\n0.677192 0.660806 0.447229 Al\n0.983615 0.322810 0.447229 Al\n0.016386 0.677191 0.947229 Al\n0.322809 0.339195 0.947229 Al\n0.339195 0.016386 0.447229 Al\n0.660806 0.983615 0.947229 Al\n0.110724 0.880579 0.040033 O\n0.769856 0.889277 0.040033 O\n0.230145 0.110724 0.540033 O\n0.889277 0.119422 0.540033 O\n0.729487 0.631379 0.251155 O\n0.631379 0.901892 0.751155 O\n0.901892 0.270514 0.251155 O\n0.098109 0.729487 0.751155 O\n0.880580 0.769856 0.540033 O\n0.119421 0.230145 0.040033 O\n0.790284 0.582423 0.935165 O\n0.093637 0.542060 0.020333 O\n0.582423 0.792139 0.435165 O\n0.417578 0.207862 0.935165 O\n0.792139 0.209717 0.935165 O\n0.209717 0.417578 0.435165 O\n0.448423 0.906364 0.020333 O\n0.542060 0.448422 0.520333 O\n0.906364 0.457941 0.520333 O\n0.270514 0.368622 0.751155 O\n0.457941 0.551579 0.020333 O\n0.551578 0.093637 0.520333 O\n0.207862 0.790284 0.435165 O\n0.368622 0.098108 0.251155 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Sr",
"Al",
"O"
],
"chemical_system": "Al-O-Sr",
"density": 3.48289802358539,
"density_atomic": 0.07141795479309643,
"volume": 588.0874091351031,
"volume_molar": 8.432250373798334,
"formula_full": "Sr6 Al12 O24",
"formula_reduced": "SrAl2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.5555494157142855,
"spacegroup": 173
},
{
"id": "jvasp-22974",
"created_at": "2022-09-04T14:37:32.969555Z",
"updated_at": "2022-09-04T14:37:32.969582Z",
"structure_string": "Sr10 As6 O24 F2\n1.0\n5.036411 -8.723321 -0.000000\n5.036411 8.723321 0.000000\n-0.000000 0.000000 7.458825\nSr As O F\n10 6 24 2\ndirect\n0.750404 0.989803 0.750000 Sr\n0.010197 0.760602 0.750000 Sr\n0.760602 0.750404 0.250000 Sr\n0.989803 0.239398 0.250000 Sr\n0.249596 0.010197 0.250000 Sr\n0.239398 0.249595 0.750000 Sr\n0.333333 0.666667 0.500482 Sr\n0.666667 0.333333 0.000482 Sr\n0.666667 0.333333 0.499517 Sr\n0.333333 0.666667 0.999517 Sr\n0.399399 0.030545 0.750000 As\n0.030545 0.631146 0.250000 As\n0.368854 0.399399 0.250000 As\n0.969455 0.368854 0.750000 As\n0.631146 0.600601 0.750000 As\n0.600601 0.969455 0.250000 As\n0.343529 0.092908 0.934464 O\n0.528397 0.402974 0.750000 O\n0.597026 0.125423 0.750000 O\n0.092907 0.749379 0.434464 O\n0.165280 0.485218 0.750000 O\n0.514782 0.680061 0.750000 O\n0.485218 0.319938 0.250000 O\n0.834720 0.514782 0.250000 O\n0.319938 0.834720 0.750000 O\n0.874577 0.471603 0.750000 O\n0.402974 0.874577 0.250000 O\n0.125423 0.528397 0.250000 O\n0.250621 0.343529 0.065535 O\n0.749378 0.656471 0.934464 O\n0.907092 0.250621 0.934464 O\n0.656471 0.907092 0.434464 O\n0.656471 0.907092 0.065535 O\n0.907092 0.250621 0.565535 O\n0.749378 0.656471 0.565535 O\n0.092907 0.749379 0.065535 O\n0.343529 0.092908 0.565535 O\n0.471603 0.597026 0.250000 O\n0.680061 0.165280 0.250000 O\n0.250621 0.343529 0.434464 O\n0.000000 0.000000 0.750000 F\n0.000000 0.000000 0.250000 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Sr",
"As",
"O",
"F"
],
"chemical_system": "As-F-O-Sr",
"density": 4.428080791139224,
"density_atomic": 0.06408344628652737,
"volume": 655.3954637865644,
"volume_molar": 9.397342229495651,
"formula_full": "Sr10 As6 O24 F2",
"formula_reduced": "Sr5As3O12F",
"formula_anonymous": "AB3C5D12",
"energy_above_hull": 1.8629290039285715,
"spacegroup": 176
}
]
}