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{
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"results": [
{
"id": "jvasp-112049",
"created_at": "2022-09-04T14:38:43.295719Z",
"updated_at": "2022-09-04T14:38:43.295744Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.186412 -0.190639 -0.182048\n-1.322724 4.234221 -0.273169\n0.182758 -0.174150 10.694502\nZn H C O\n1 10 7 4\ndirect\n0.126632 0.935526 0.182657 Zn\n0.596979 0.160430 0.526683 H\n0.403554 0.135173 0.769217 H\n0.835416 0.253222 0.819389 H\n0.958097 0.756385 0.710721 H\n0.532634 0.635566 0.654113 H\n0.341278 0.611479 0.887560 H\n0.785450 0.783318 0.920562 H\n0.760659 0.682320 0.430623 H\n0.163741 0.805907 0.505408 H\n0.011144 0.255753 0.593575 H\n0.084045 0.458221 0.349706 C\n0.956455 0.590625 0.465197 C\n0.820980 0.361945 0.565628 C\n0.734810 0.542108 0.680731 C\n0.632980 0.346501 0.793367 C\n0.573185 0.555127 0.906209 C\n0.538178 0.395411 0.026984 C\n0.745101 0.518445 0.120136 O\n0.288440 0.651366 0.282367 O\n0.982563 0.153770 0.325285 O\n0.291410 0.126185 0.028893 O\n",
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"volume_molar": 5.11294416803627,
"formula_full": "Zn1 H10 C7 O4",
"formula_reduced": "ZnH10C7O4",
"formula_anonymous": "AB4C7D10",
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"spacegroup": 1
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{
"id": "jvasp-112178",
"created_at": "2022-09-04T14:38:44.569191Z",
"updated_at": "2022-09-04T14:38:44.569211Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.673809 0.030261 0.030001\n1.745384 4.674632 1.425099\n-0.014356 0.069588 9.441327\nCd H C O\n1 8 6 4\ndirect\n0.889674 0.511382 0.199720 Cd\n0.657785 0.976213 0.617152 H\n0.209611 0.000451 0.544405 H\n0.893897 0.454940 0.562477 H\n0.992489 0.549763 0.804310 H\n0.129328 0.040639 0.782198 H\n0.691140 0.050551 0.856221 H\n0.411674 0.489406 0.592815 H\n0.521227 0.564321 0.844876 H\n0.138940 0.031189 0.006489 C\n0.920535 0.142288 0.852433 C\n0.764094 0.468295 0.784826 C\n0.645954 -0.009326 0.393871 C\n0.524275 0.886556 0.547877 C\n0.645828 0.561007 0.617413 C\n0.287617 0.752100 0.060445 O\n0.873254 0.819790 0.333938 O\n0.522834 0.269332 0.338151 O\n0.192781 0.199309 0.069481 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 2.641222754231441,
"density_atomic": 0.11780417252023936,
"volume": 161.2846098191955,
"volume_molar": 5.111992751330913,
"formula_full": "Cd1 H8 C6 O4",
"formula_reduced": "CdH8(C3O2)2",
"formula_anonymous": "AB4C6D8",
"energy_above_hull": 4.253957039473684,
"spacegroup": 1
},
{
"id": "jvasp-36359",
"created_at": "2022-09-04T14:37:13.403145Z",
"updated_at": "2022-09-04T14:37:13.403172Z",
"structure_string": "Ni1 C1\n1.0\n2.039905 2.039905 -0.000000\n2.039905 -0.000000 -2.039905\n0.000000 2.039905 -2.039905\nNi C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.499999 0.499999 0.499999 C\n",
"nsites": 2,
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"elements": [
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],
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"density": 6.9156638109572475,
"density_atomic": 0.11780674934781696,
"volume": 16.976955998464287,
"volume_molar": 5.1118809349539145,
"formula_full": "Ni1 C1",
"formula_reduced": "NiC",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-119386",
"created_at": "2022-09-04T14:38:52.638212Z",
"updated_at": "2022-09-04T14:38:52.638236Z",
"structure_string": "Li5 Mn2 Ni5 O12\n1.0\n4.993132 0.014220 0.454945\n-2.623052 4.248666 0.454945\n-0.007866 -0.014149 9.582469\nLi Mn Ni O\n5 2 5 12\ndirect\n0.830625 0.666326 0.255522 Li\n0.673823 0.834399 0.742960 Li\n0.333674 0.169375 0.744477 Li\n0.165601 0.326177 0.257039 Li\n0.084733 0.915268 0.500000 Li\n0.746850 0.253149 0.500000 Mn\n0.250160 0.749841 -0.000001 Mn\n0.581558 0.418442 -0.000001 Ni\n0.487373 0.995378 0.256677 Ni\n0.419442 0.580559 0.500000 Ni\n0.916017 0.083983 -0.000000 Ni\n0.004623 0.512627 0.743322 Ni\n0.215455 0.024106 0.118930 O\n0.033494 0.232873 0.618427 O\n0.767127 0.966506 0.381573 O\n0.878142 0.383796 0.115010 O\n0.616204 0.121858 0.884989 O\n0.707453 0.524724 0.617151 O\n0.475276 0.292547 0.382848 O\n0.528112 0.709451 0.114933 O\n0.290549 0.471889 0.885066 O\n0.401716 0.883903 0.617459 O\n0.116098 0.598285 0.382540 O\n0.975893 0.784545 0.881069 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Li-Mn-Ni-O",
"density": 5.135881502205599,
"density_atomic": 0.11781712013130109,
"volume": 203.70553934142373,
"volume_molar": 5.11143096460738,
"formula_full": "Li5 Mn2 Ni5 O12",
"formula_reduced": "Li5Mn2Ni5O12",
"formula_anonymous": "A2B5C5D12",
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},
{
"id": "jvasp-62882",
"created_at": "2022-09-04T14:36:18.950222Z",
"updated_at": "2022-09-04T14:36:18.950248Z",
"structure_string": "Ni16 B12\n1.0\n3.001642 0.000000 0.000000\n0.000000 6.604612 0.000000\n0.000000 0.000000 11.987444\nNi B\n16 12\ndirect\n0.750000 0.003993 0.149708 Ni\n0.750000 0.673357 0.875828 Ni\n0.250000 0.173357 0.624171 Ni\n0.750000 0.826643 0.375829 Ni\n0.750000 0.884214 0.699757 Ni\n0.250000 0.384214 0.800243 Ni\n0.250000 0.115785 0.300243 Ni\n0.750000 0.615785 0.199757 Ni\n0.250000 0.326643 0.124171 Ni\n0.250000 0.751373 0.550023 Ni\n0.250000 0.748626 0.050024 Ni\n0.750000 0.248626 0.449976 Ni\n0.750000 0.496007 0.649707 Ni\n0.250000 0.996006 0.850292 Ni\n0.250000 0.503993 0.350292 Ni\n0.750000 0.251374 0.949976 Ni\n0.250000 0.812483 0.243149 B\n0.750000 0.312483 0.256851 B\n0.750000 0.978609 0.537585 B\n0.250000 0.478609 0.962414 B\n0.250000 0.021391 0.462414 B\n0.250000 0.440148 0.524228 B\n0.750000 0.940148 0.975771 B\n0.250000 0.059852 0.024228 B\n0.750000 0.559852 0.475771 B\n0.250000 0.687517 0.743149 B\n0.750000 0.521391 0.037586 B\n0.750000 0.187517 0.756851 B\n",
"nsites": 28,
"nelements": 2,
"elements": [
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],
"chemical_system": "B-Ni",
"density": 7.468329586220452,
"density_atomic": 0.11782168710684633,
"volume": 237.6472505830634,
"volume_molar": 5.111232836564999,
"formula_full": "Ni16 B12",
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"formula_anonymous": "A3B4",
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"spacegroup": 62
},
{
"id": "jvasp-42630",
"created_at": "2022-09-04T14:35:59.440096Z",
"updated_at": "2022-09-04T14:35:59.440129Z",
"structure_string": "Li6 Mn6 O12\n1.0\n0.000000 5.760328 -0.001001\n4.136673 0.000000 0.000000\n0.000000 -0.001241 -8.547695\nLi Mn O\n6 6 12\ndirect\n0.867108 0.000000 0.910834 Li\n0.867125 0.000000 0.589167 Li\n0.380229 0.000000 0.249999 Li\n0.621691 0.500000 0.749987 Li\n0.133410 0.500000 0.413544 Li\n0.133418 0.500000 0.086493 Li\n0.635020 0.500000 0.073889 Mn\n0.635035 0.500000 0.426072 Mn\n0.097598 0.500000 0.750027 Mn\n0.904618 0.000000 0.250006 Mn\n0.363526 0.000000 0.919918 Mn\n0.363523 0.000000 0.580087 Mn\n0.360564 0.500000 0.914652 O\n0.582038 0.000000 0.750012 O\n0.629971 0.000000 0.422398 O\n0.629925 0.000000 0.077591 O\n0.121605 0.000000 0.749986 O\n0.135840 0.000000 0.418434 O\n0.135814 0.000000 0.081565 O\n0.867944 0.500000 0.912850 O\n0.880154 0.500000 0.250033 O\n0.867984 0.500000 0.587168 O\n0.425194 0.500000 0.249998 O\n0.360671 0.500000 0.585295 O\n",
"nsites": 24,
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"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 4.59214958395066,
"density_atomic": 0.1178321517503225,
"volume": 203.67955302092932,
"volume_molar": 5.110778909274665,
"formula_full": "Li6 Mn6 O12",
"formula_reduced": "LiMnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 25
},
{
"id": "jvasp-79930",
"created_at": "2022-09-04T14:36:52.674160Z",
"updated_at": "2022-09-04T14:36:52.674173Z",
"structure_string": "Be3 Ni1\n1.0\n-1.576876 1.576876 3.412478\n1.576876 -1.576876 3.412478\n1.576876 1.576876 -3.412478\nBe Ni\n3 1\ndirect\n0.750002 0.250000 0.500002 Be\n0.250000 0.750002 0.500002 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.19427314319866,
"density_atomic": 0.11785148336829124,
"volume": 33.94102378414549,
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"formula_full": "Be3 Ni1",
"formula_reduced": "Be3Ni",
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"spacegroup": 139
},
{
"id": "jvasp-46441",
"created_at": "2022-09-04T14:38:28.883846Z",
"updated_at": "2022-09-04T14:38:28.883880Z",
"structure_string": "Li4 Cr1 Fe3 O8\n1.0\n1.436126 0.829144 4.754447\n5.742559 0.000515 0.000480\n-2.870832 4.972416 -0.000001\nLi Cr Fe O\n4 1 3 8\ndirect\n0.001535 0.998768 0.499383 Li\n0.998465 0.001232 0.000615 Li\n0.000000 0.500000 0.498846 Li\n0.000000 0.500000 0.001153 Li\n0.500000 0.500000 0.249999 Cr\n0.500000 0.000001 0.750000 Fe\n0.500000 0.000000 0.250000 Fe\n0.500000 0.500000 0.750000 Fe\n0.274904 0.241671 0.620834 O\n0.726191 0.257525 0.878042 O\n0.274598 0.240912 0.120456 O\n0.726192 0.257524 0.379483 O\n0.273809 0.742476 0.621958 O\n0.725097 0.758329 0.879164 O\n0.273809 0.742476 0.120515 O\n0.725403 0.759088 0.379543 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.590242435426121,
"density_atomic": 0.11785260030739582,
"volume": 135.76280844264005,
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"formula_full": "Li4 Cr1 Fe3 O8",
"formula_reduced": "Li4CrFe3O8",
"formula_anonymous": "AB3C4D8",
"energy_above_hull": 2.77963074375,
"spacegroup": 12
},
{
"id": "jvasp-90247",
"created_at": "2022-09-04T14:35:53.163107Z",
"updated_at": "2022-09-04T14:35:53.163126Z",
"structure_string": "Ti3 O6\n1.0\n0.000000 0.000000 -3.112774\n-2.661122 -4.609198 0.000000\n-2.661295 4.609298 0.000000\nTi O\n3 6\ndirect\n0.499999 0.333313 0.666670 Ti\n0.499999 0.666643 0.333330 Ti\n0.000000 0.999987 -0.000001 Ti\n0.499999 0.262305 -0.000000 O\n0.499999 0.737660 0.737673 O\n0.499999 0.999987 0.262327 O\n0.000000 0.600482 -0.000000 O\n0.000000 0.399509 0.399492 O\n0.000000 0.000017 0.600509 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.210082914305393,
"density_atomic": 0.11785715296933451,
"volume": 76.3636298116053,
"volume_molar": 5.109694751889105,
"formula_full": "Ti3 O6",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.5620684444444448,
"spacegroup": 189
},
{
"id": "jvasp-47077",
"created_at": "2022-09-04T14:38:05.549181Z",
"updated_at": "2022-09-04T14:38:05.549210Z",
"structure_string": "Li8 V1 O5 F1\n1.0\n5.341296 -0.009057 -0.007084\n-2.560167 4.720271 -0.001636\n-2.607549 -1.484815 5.057511\nLi V O F\n8 1 5 1\ndirect\n0.240876 0.478163 0.361560 Li\n0.129850 0.234607 0.655367 Li\n0.406473 0.892750 0.640213 Li\n0.716101 0.343832 0.008369 Li\n0.315882 0.686826 0.969361 Li\n0.586575 0.093056 0.358313 Li\n0.889045 0.783531 0.361644 Li\n0.755356 0.518333 0.653052 Li\n0.967800 0.975430 0.983289 V\n0.513759 0.604157 0.758947 O\n0.853352 0.090760 0.237394 O\n0.152141 0.763168 0.234320 O\n0.838375 0.228848 0.761128 O\n0.133247 0.903389 0.755232 O\n0.501168 0.403149 0.261810 F\n",
"nsites": 15,
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"elements": [
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"V",
"O",
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],
"chemical_system": "F-Li-O-V",
"density": 2.6808317177858476,
"density_atomic": 0.1178620706932354,
"volume": 127.26740597525335,
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"formula_full": "Li8 V1 O5 F1",
"formula_reduced": "Li8VO5F",
"formula_anonymous": "ABC5D8",
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"spacegroup": 1
},
{
"id": "jvasp-104006",
"created_at": "2022-09-04T14:36:52.971658Z",
"updated_at": "2022-09-04T14:36:52.971673Z",
"structure_string": "Sn2 H16 C8 F4\n1.0\n3.632211 0.031689 -0.319724\n-0.058913 5.213833 -1.044780\n-0.001630 -0.395476 13.516209\nSn H C F\n2 16 8 4\ndirect\n0.995438 0.982337 0.973336 Sn\n0.994601 0.982278 0.473330 Sn\n0.689273 0.537644 0.874371 H\n0.168966 0.495150 0.897421 H\n0.809035 0.745862 0.727484 H\n0.168442 0.495150 0.397434 H\n0.688754 0.537507 0.374303 H\n0.282702 0.701427 0.251522 H\n0.808613 0.745702 0.227437 H\n0.283085 0.701179 0.751456 H\n0.301196 0.426867 0.572282 H\n0.181426 0.218775 0.719185 H\n0.707374 0.263458 0.695226 H\n0.301715 0.427005 0.072348 H\n0.822059 0.469541 0.049251 H\n0.181866 0.218935 0.219231 H\n0.707773 0.263208 0.195162 H\n0.821537 0.469542 0.549263 H\n0.959773 0.614788 0.867265 C\n0.012819 0.620208 0.757108 C\n0.959253 0.614736 0.367247 C\n0.977929 0.344418 0.189565 C\n0.977633 0.344427 0.689566 C\n0.030650 0.349827 0.579405 C\n0.031174 0.349879 0.079422 C\n0.012535 0.620218 0.257109 C\n0.467677 0.099931 0.394396 F\n0.468250 0.099970 0.894397 F\n0.522745 0.864690 0.052276 F\n0.522169 0.864653 0.552275 F\n",
"nsites": 30,
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"elements": [
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],
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"density": 2.7772978238314185,
"density_atomic": 0.1178870780876869,
"volume": 254.4808174623292,
"volume_molar": 5.108397678260041,
"formula_full": "Sn2 H16 C8 F4",
"formula_reduced": "SnH8(C2F)2",
"formula_anonymous": "AB2C4D8",
"energy_above_hull": 3.679061484333333,
"spacegroup": 2
},
{
"id": "jvasp-101900",
"created_at": "2022-09-04T14:36:41.263510Z",
"updated_at": "2022-09-04T14:36:41.263532Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.452523 0.066254 0.491214\n1.379713 4.251248 0.586566\n0.226760 0.041525 7.595813\nZn H C O\n1 4 4 4\ndirect\n0.328251 0.829714 0.724747 Zn\n0.226370 0.124966 0.302973 H\n0.822151 0.990835 0.298837 H\n0.834698 0.668435 0.150655 H\n0.430433 0.534339 0.146549 H\n0.703785 0.324272 0.486884 C\n0.892176 0.208516 0.304068 C\n0.764632 0.450766 0.145437 C\n0.952945 0.335005 0.962621 C\n0.742440 0.118043 0.624097 O\n0.517696 0.618587 0.495915 O\n0.914234 0.541201 0.825400 O\n0.139033 0.040678 0.953604 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-H-O-Zn",
"density": 2.732828512169469,
"density_atomic": 0.11788948986543422,
"volume": 110.27276489905029,
"volume_molar": 5.108293170895909,
"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 2
}
]
}