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{
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{
"id": "jvasp-112983",
"created_at": "2022-09-04T14:38:46.217241Z",
"updated_at": "2022-09-04T14:38:46.217268Z",
"structure_string": "Mg4 B2 P4 O20\n1.0\n6.449753 0.026968 0.683877\n0.888793 6.388278 0.683877\n-0.043789 -0.038280 8.252881\nMg B P O\n4 2 4 20\ndirect\n0.918608 0.765144 0.331907 Mg\n0.539294 0.136044 0.343452 Mg\n0.234856 0.081391 0.668093 Mg\n0.863956 0.460706 0.656548 Mg\n0.725030 0.727545 0.976153 B\n0.272455 0.274969 0.023848 B\n0.323962 0.540751 0.741650 P\n0.459248 0.676038 0.258350 P\n0.025456 0.245944 0.322684 P\n0.754055 0.974545 0.677317 P\n0.460489 0.185314 0.097786 O\n0.301292 0.478278 0.931573 O\n0.521722 0.698708 0.068428 O\n0.183427 0.410960 0.666734 O\n0.258229 0.773933 0.711208 O\n0.515795 0.446747 0.320735 O\n0.814685 0.539511 0.902214 O\n0.249559 0.117536 0.919892 O\n0.882464 0.750442 0.080109 O\n0.857269 0.780392 0.589646 O\n0.090673 0.318868 0.141004 O\n0.681131 0.909328 0.858996 O\n0.923488 0.446646 0.402401 O\n0.907442 0.133423 0.679897 O\n0.219609 0.142730 0.410355 O\n0.866576 0.092558 0.320104 O\n0.589039 0.816574 0.333267 O\n0.553253 0.484205 0.679265 O\n0.553354 0.076511 0.597600 O\n0.226067 0.741770 0.288793 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"B",
"P",
"O"
],
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"density_atomic": 0.08818855559011406,
"volume": 340.1801945757574,
"volume_molar": 6.828710051664665,
"formula_full": "Mg4 B2 P4 O20",
"formula_reduced": "Mg2B(PO5)2",
"formula_anonymous": "AB2C2D10",
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{
"id": "jvasp-23292",
"created_at": "2022-09-04T14:37:49.427845Z",
"updated_at": "2022-09-04T14:37:49.427877Z",
"structure_string": "Ti4 Ni2 P4 O20\n1.0\n0.000000 7.569670 -0.264325\n6.901449 0.000000 0.000000\n0.000000 -3.488033 -6.340776\nTi Ni P O\n4 2 4 20\ndirect\n0.706395 0.723208 0.742997 Ti\n0.206394 0.776792 0.742997 Ti\n0.293606 0.276792 0.257004 Ti\n0.793607 0.223208 0.257004 Ti\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.009224 0.641696 0.256796 P\n0.490776 0.141696 0.743205 P\n-0.009224 0.358304 0.743205 P\n0.509225 0.858304 0.256796 P\n0.000001 0.151931 0.214101 O\n0.855671 0.504175 0.268263 O\n0.644331 0.004175 0.731739 O\n0.101276 0.774293 0.447170 O\n0.355670 -0.004175 0.268263 O\n0.500001 0.348069 0.214101 O\n0.000000 0.848069 0.785900 O\n0.500000 0.651931 0.785900 O\n0.601276 0.725708 0.447170 O\n0.828297 0.472893 0.767905 O\n0.328297 0.027107 0.767905 O\n0.171704 0.527107 0.232096 O\n0.671704 0.972893 0.232097 O\n0.398725 0.274293 0.552831 O\n0.104214 0.226226 0.938155 O\n0.395787 0.726226 0.061846 O\n0.895787 0.773774 0.061847 O\n0.604214 0.273774 0.938155 O\n0.898725 0.225707 0.552832 O\n0.144330 0.495825 0.731738 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ti",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-Ti",
"density": 3.7022868052981734,
"density_atomic": 0.08885839476123125,
"volume": 337.615822124765,
"volume_molar": 6.777233345461523,
"formula_full": "Ti4 Ni2 P4 O20",
"formula_reduced": "Ti2Ni(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 3.0442370044444447,
"spacegroup": 14
},
{
"id": "jvasp-86615",
"created_at": "2022-09-04T14:35:59.489797Z",
"updated_at": "2022-09-04T14:35:59.489824Z",
"structure_string": "Li2 U1 Mo2 O10\n1.0\n5.244092 0.016621 -1.003638\n-1.759396 5.225858 -1.829741\n-0.034152 -0.011714 8.277587\nLi U Mo O\n2 1 2 10\ndirect\n0.480447 0.215818 0.423911 Li\n0.519552 0.784183 0.576090 Li\n0.000000 0.000000 0.000000 U\n0.913728 0.656554 0.303604 Mo\n0.086271 0.343447 0.696396 Mo\n0.783452 0.125756 0.540145 O\n0.784547 0.794066 0.150606 O\n0.683187 0.948370 0.836778 O\n0.981517 0.376237 0.177658 O\n0.314840 0.432029 0.583545 O\n0.018483 0.623764 0.822342 O\n0.215453 0.205935 0.849394 O\n0.685159 0.567972 0.416455 O\n0.216547 0.874245 0.459855 O\n0.316813 0.051631 0.163222 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"U",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O-U",
"density": 4.4211170917964875,
"density_atomic": 0.06614422374130179,
"volume": 226.77717193668866,
"volume_molar": 9.10456033704974,
"formula_full": "Li2 U1 Mo2 O10",
"formula_reduced": "Li2U(MoO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 3.429262853333334,
"spacegroup": 2
},
{
"id": "jvasp-98267",
"created_at": "2022-09-04T14:35:57.224855Z",
"updated_at": "2022-09-04T14:35:57.224872Z",
"structure_string": "Ti4 Fe2 P4 O20\n1.0\n6.404351 0.000000 -3.746255\n0.000000 7.385530 0.000000\n-0.062486 0.000000 7.470781\nTi Fe P O\n4 2 4 20\ndirect\n0.977573 0.273298 0.717060 Ti\n0.022426 0.726701 0.282940 Ti\n0.477574 0.226701 0.217060 Ti\n0.522425 0.773298 0.782940 Ti\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.748156 0.373425 -0.000840 P\n0.248156 0.126575 0.499159 P\n0.251844 0.626575 0.000841 P\n0.751844 0.873425 0.500841 P\n0.909324 -0.001564 0.680927 O\n0.845834 0.244763 0.908673 O\n0.920415 0.488551 0.175586 O\n0.590675 0.498436 0.819073 O\n0.272144 0.661831 0.496731 O\n0.579585 0.988551 0.324415 O\n0.864829 0.757373 0.418448 O\n0.227856 0.161831 0.003269 O\n0.345834 0.255237 0.408673 O\n0.409324 0.501564 0.180927 O\n0.079584 0.511449 0.824415 O\n0.772144 0.838169 0.996731 O\n0.654165 0.744763 0.591327 O\n0.090676 0.001564 0.319073 O\n0.135171 0.242627 0.581552 O\n0.727855 0.338169 0.503269 O\n0.635171 0.257373 0.081553 O\n0.364828 0.742627 0.918448 O\n0.154166 0.755237 0.091327 O\n0.420415 0.011449 0.675585 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Ti",
"density": 3.527774408393434,
"density_atomic": 0.08531560931393177,
"volume": 351.63553587961184,
"volume_molar": 7.058662310950178,
"formula_full": "Ti4 Fe2 P4 O20",
"formula_reduced": "Ti2Fe(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 3.237647877777778,
"spacegroup": 14
},
{
"id": "jvasp-98801",
"created_at": "2022-09-04T14:35:49.560925Z",
"updated_at": "2022-09-04T14:35:49.560951Z",
"structure_string": "V4 Cd2 P4 O20\n1.0\n6.629686 0.040839 -1.477299\n-3.406443 5.687754 -1.477299\n-0.001115 -0.001982 8.783906\nV Cd P O\n4 2 4 20\ndirect\n0.088395 0.363835 0.737122 V\n0.613836 0.838393 0.237122 V\n0.626714 0.351272 0.262879 V\n0.601273 0.376713 0.762879 V\n0.998826 0.998824 -0.000000 Cd\n0.248825 0.748824 0.500000 Cd\n0.785900 0.786214 0.583764 P\n0.036214 0.535898 0.083764 P\n0.202451 0.202135 0.416236 P\n0.452136 0.952450 0.916236 P\n0.278945 0.751691 0.193411 O\n0.965152 0.986484 0.297830 O\n0.637687 0.917531 0.029067 O\n0.575814 0.571732 0.164488 O\n0.917322 0.438654 0.202170 O\n0.382951 0.097197 0.034467 O\n0.598485 0.812730 0.465533 O\n0.407246 0.411325 0.835513 O\n0.335533 0.308280 0.306589 O\n0.688656 0.667321 0.702170 O\n0.062731 0.348484 0.965534 O\n0.821734 0.325813 0.664488 O\n0.558281 0.085533 0.806589 O\n0.167532 0.387686 0.529068 O\n0.001692 0.028944 0.693412 O\n0.858620 0.638464 0.470933 O\n0.888466 0.608619 0.970933 O\n0.347198 0.132951 0.534467 O\n0.661326 0.157245 0.335512 O\n0.236486 0.715151 0.797831 O\n",
"nsites": 30,
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"elements": [
"V",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P-V",
"density": 4.358428562749474,
"density_atomic": 0.09025080098595635,
"volume": 332.40702212347355,
"volume_molar": 6.672672922799972,
"formula_full": "V4 Cd2 P4 O20",
"formula_reduced": "V2Cd(PO5)2",
"formula_anonymous": "AB2C2D10",
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"spacegroup": 43
},
{
"id": "jvasp-119407",
"created_at": "2022-09-04T14:38:32.620168Z",
"updated_at": "2022-09-04T14:38:32.620197Z",
"structure_string": "Ca1 B2 H10 N2\n1.0\n5.009719 0.110219 0.296338\n3.128358 3.914436 0.296338\n0.034065 0.016847 6.305270\nCa B H N\n1 2 10 2\ndirect\n0.448141 0.551859 0.000000 Ca\n0.790020 0.865404 0.216345 B\n0.134596 0.209981 0.783655 B\n0.571960 0.693486 0.423527 H\n0.306515 0.428040 0.576474 H\n0.630778 0.060258 0.682559 H\n0.939743 0.369222 0.317442 H\n0.037052 0.807327 0.305283 H\n0.192673 0.962949 0.694718 H\n0.836361 0.469940 0.742814 H\n0.530061 0.163638 0.257187 H\n0.849511 0.857592 0.020415 H\n0.142408 0.150490 0.979585 H\n0.716369 0.616333 0.284247 N\n0.383667 0.283631 0.715754 N\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ca",
"B",
"H",
"N"
],
"chemical_system": "B-Ca-H-N",
"density": 1.364699553712922,
"density_atomic": 0.12353215077252823,
"volume": 121.42587906221239,
"volume_molar": 4.874958237462533,
"formula_full": "Ca1 B2 H10 N2",
"formula_reduced": "CaB2(H5N)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 3.658692139111112,
"spacegroup": 5
},
{
"id": "jvasp-119382",
"created_at": "2022-09-04T14:38:32.036051Z",
"updated_at": "2022-09-04T14:38:32.036079Z",
"structure_string": "Li2 Mn4 P4 O20\n1.0\n6.619758 0.035026 -0.123431\n-3.064869 6.076835 -0.012119\n-0.006665 -0.041805 7.823862\nLi Mn P O\n2 4 4 20\ndirect\n0.204350 0.215398 0.064242 Li\n0.704319 0.215302 0.564241 Li\n0.248434 0.997176 0.749523 Mn\n0.253841 0.503812 0.748001 Mn\n0.753851 0.503813 0.248009 Mn\n0.748444 -0.002823 0.249516 Mn\n0.735996 0.760308 0.589155 P\n0.766054 0.241699 0.914212 P\n0.235996 0.760312 0.089156 P\n0.266056 0.241698 0.414213 P\n0.571108 0.653575 0.735332 O\n0.777365 0.262478 0.323913 O\n0.715905 0.408710 0.016574 O\n0.768726 0.581768 0.486669 O\n0.956535 0.933190 0.674057 O\n0.552928 0.071342 0.818011 O\n0.722125 0.739994 0.176831 O\n0.371725 0.127791 0.531770 O\n0.425693 0.351581 0.263849 O\n0.215898 0.408706 0.516572 O\n0.277364 0.262479 0.823910 O\n0.456543 0.933188 0.174051 O\n0.052933 0.071345 0.318005 O\n0.925683 0.351571 0.763841 O\n0.268715 0.581762 0.986667 O\n0.222116 0.739992 0.676832 O\n0.071116 0.653577 0.235338 O\n0.146182 0.891538 0.973322 O\n0.646183 0.891533 0.473317 O\n0.871732 0.127798 0.031768 O\n",
"nsites": 30,
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"elements": [
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"density": 3.565369506277157,
"density_atomic": 0.09507281652016995,
"volume": 315.5476096959368,
"volume_molar": 6.334240406901573,
"formula_full": "Li2 Mn4 P4 O20",
"formula_reduced": "LiMn2(PO5)2",
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"energy_above_hull": 3.1135826988505757,
"spacegroup": 1
},
{
"id": "jvasp-119408",
"created_at": "2022-09-04T14:38:51.154594Z",
"updated_at": "2022-09-04T14:38:51.154617Z",
"structure_string": "K1 Cu2 S2 O10\n1.0\n4.891670 -0.031815 2.122152\n1.235407 4.733203 2.122152\n-0.194533 -0.149267 8.241651\nK Cu S O\n1 2 2 10\ndirect\n0.500001 0.500000 0.500000 K\n0.000000 0.500000 -0.000000 Cu\n0.500000 0.000001 -0.000000 Cu\n0.062770 0.062769 0.724447 S\n0.937231 0.937231 0.275553 S\n0.162739 0.162738 0.826433 O\n0.837262 0.837262 0.173566 O\n0.166655 0.166654 0.528014 O\n0.833346 0.833346 0.471985 O\n0.742979 0.157389 0.773091 O\n0.157390 0.742978 0.773091 O\n0.257022 0.842610 0.226909 O\n0.842611 0.257022 0.226909 O\n0.338761 0.338761 0.043159 O\n0.661240 0.661239 0.956840 O\n",
"nsites": 15,
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"S",
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],
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"density": 3.3362372248905388,
"density_atomic": 0.07721196808822679,
"volume": 194.27040096763426,
"volume_molar": 7.799491334191558,
"formula_full": "K1 Cu2 S2 O10",
"formula_reduced": "KCu2(SO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 2.0892582600000003,
"spacegroup": 12
},
{
"id": "jvasp-121971",
"created_at": "2022-09-04T14:38:53.176958Z",
"updated_at": "2022-09-04T14:38:53.176981Z",
"structure_string": "Cu2 Ag1 Se2 O10\n1.0\n5.039285 0.078822 2.332764\n1.378266 4.847781 2.332764\n0.052741 0.040488 7.888775\nCu Ag Se O\n2 1 2 10\ndirect\n0.000000 0.500000 -0.000000 Cu\n0.500000 -0.000000 -0.000000 Cu\n0.500000 0.500000 0.500000 Ag\n0.080740 0.080740 0.694551 Se\n0.919260 0.919259 0.305449 Se\n0.170776 0.170776 0.830911 O\n0.829224 0.829224 0.169089 O\n0.214976 0.214976 0.457757 O\n0.785024 0.785024 0.542243 O\n0.719945 0.189973 0.749223 O\n0.189973 0.719945 0.749223 O\n0.280055 0.810027 0.250777 O\n0.810027 0.280054 0.250777 O\n0.674251 0.674251 0.947211 O\n0.325748 0.325748 0.052789 O\n",
"nsites": 15,
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"elements": [
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],
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"density_atomic": 0.07856360073920833,
"volume": 190.928112495664,
"volume_molar": 7.665306456600025,
"formula_full": "Cu2 Ag1 Se2 O10",
"formula_reduced": "Cu2Ag(SeO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 2.104972659555556,
"spacegroup": 12
},
{
"id": "jvasp-112479",
"created_at": "2022-09-04T14:38:40.496628Z",
"updated_at": "2022-09-04T14:38:40.496654Z",
"structure_string": "Na1 Cu2 S2 O10\n1.0\n4.745296 -0.030012 2.157465\n1.040470 4.629920 2.157465\n-0.117672 -0.093554 7.826777\nNa Cu S O\n1 2 2 10\ndirect\n0.500000 0.500001 0.499999 Na\n-0.000000 0.500000 -0.000000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.078573 0.078573 0.700584 S\n0.921428 0.921428 0.299415 S\n0.169917 0.169917 0.818445 O\n0.830084 0.830084 0.181554 O\n0.201880 0.201880 0.491953 O\n0.798121 0.798121 0.508045 O\n0.752112 0.169836 0.748475 O\n0.169835 0.752112 0.748475 O\n0.247889 0.830165 0.251523 O\n0.830166 0.247890 0.251523 O\n0.656223 0.656223 0.953686 O\n0.343778 0.343778 0.046313 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 3.568457707291148,
"density_atomic": 0.08614146165432647,
"volume": 174.1321741229895,
"volume_molar": 6.9909897560898155,
"formula_full": "Na1 Cu2 S2 O10",
"formula_reduced": "NaCu2(SO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 2.1097276600000003,
"spacegroup": 12
},
{
"id": "jvasp-119712",
"created_at": "2022-09-04T14:38:36.861464Z",
"updated_at": "2022-09-04T14:38:36.861484Z",
"structure_string": "V4 Cd2 P4 O20\n1.0\n8.574641 -0.015232 4.878680\n6.405753 5.697762 1.913549\n0.001541 -0.004059 6.792228\nV Cd P O\n4 2 4 20\ndirect\n0.636170 0.626689 0.088414 V\n0.161586 0.601273 0.613830 V\n0.648727 0.088414 0.626689 V\n0.623311 0.613830 0.601273 V\n0.001208 0.998792 0.998793 Cd\n0.251208 0.248792 0.248792 Cd\n0.213786 0.202450 0.785900 P\n0.464100 0.452136 0.036215 P\n0.797864 0.785899 0.202451 P\n0.047549 0.036214 0.452136 P\n0.248305 0.558289 0.278937 O\n0.013515 0.688649 0.965155 O\n0.082464 0.888460 0.637688 O\n0.428252 0.407261 0.575811 O\n0.561350 0.236484 0.917320 O\n0.902785 0.062752 0.382954 O\n0.187248 0.347215 0.598492 O\n0.588674 0.575811 0.407262 O\n0.691710 0.001695 0.335532 O\n0.332681 0.965154 0.688650 O\n0.651508 0.382953 0.062752 O\n0.674189 0.661325 0.821748 O\n0.914468 0.278937 0.558290 O\n0.612312 0.858611 0.167537 O\n0.971063 0.335532 0.001695 O\n0.361540 0.167536 0.858611 O\n0.391389 0.637687 0.888460 O\n0.867046 0.598492 0.347215 O\n0.842738 0.821748 0.661326 O\n0.284845 0.917319 0.236485 O\n",
"nsites": 30,
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"elements": [
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"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P-V",
"density": 4.3584880539527955,
"density_atomic": 0.09025203288150634,
"volume": 332.40248493225175,
"volume_molar": 6.67258184411933,
"formula_full": "V4 Cd2 P4 O20",
"formula_reduced": "V2Cd(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 2.9021229433333326,
"spacegroup": 43
},
{
"id": "jvasp-112480",
"created_at": "2022-09-04T14:38:40.454861Z",
"updated_at": "2022-09-04T14:38:40.454875Z",
"structure_string": "Na1 Co2 Mo2 O10\n1.0\n5.087119 -0.052150 2.161558\n1.919100 4.711534 2.161558\n-0.066720 -0.044371 7.840033\nNa Co Mo O\n1 2 2 10\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.570245 0.570244 0.237440 Mo\n0.429756 0.429756 0.762560 Mo\n0.179297 0.179297 0.419604 O\n0.820703 0.820702 0.580397 O\n0.199763 0.697577 0.259474 O\n0.697578 0.199763 0.259474 O\n0.800238 0.302423 0.740526 O\n0.302423 0.800237 0.740526 O\n0.723664 0.723663 0.012216 O\n0.276336 0.276336 0.987784 O\n0.660679 0.660678 0.408289 O\n0.339321 0.339321 0.591711 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Na",
"Co",
"Mo",
"O"
],
"chemical_system": "Co-Mo-Na-O",
"density": 4.313421578638701,
"density_atomic": 0.07907786267046595,
"volume": 189.6864620950638,
"volume_molar": 7.615457166685858,
"formula_full": "Na1 Co2 Mo2 O10",
"formula_reduced": "NaCo2(MoO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 3.363133173333333,
"spacegroup": 12
}
]
}