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{
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"results": [
{
"id": "jvasp-113184",
"created_at": "2022-09-04T14:38:46.190741Z",
"updated_at": "2022-09-04T14:38:46.190758Z",
"structure_string": "Sr4 Mn2 Cl2 O6\n1.0\n3.896024 0.000318 0.000000\n-0.000306 3.896024 -0.000002\n-0.000007 0.000001 14.507037\nSr Mn Cl O\n4 2 2 6\ndirect\n0.250000 0.250000 0.094243 Sr\n0.749998 0.749999 0.905757 Sr\n0.250000 0.250000 0.344117 Sr\n0.749997 0.749999 0.655884 Sr\n0.749999 0.750000 0.210432 Mn\n0.249999 0.249999 0.789566 Mn\n0.749998 0.750000 0.426064 Cl\n0.249998 0.249999 0.573936 Cl\n0.749999 0.250000 0.229842 O\n0.249999 0.750000 0.229842 O\n0.249998 0.749999 0.770159 O\n0.749998 0.250000 0.770158 O\n0.749998 0.750000 0.075355 O\n0.249999 0.249999 0.924647 O\n",
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"elements": [
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{
"id": "jvasp-117150",
"created_at": "2022-09-04T14:38:46.819980Z",
"updated_at": "2022-09-04T14:38:46.820002Z",
"structure_string": "Ba2 Np2 P4 O16\n1.0\n6.750113 -0.016068 1.387727\n4.591308 4.948149 1.387727\n-0.020205 -0.008787 9.464177\nBa Np P O\n2 2 4 16\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 -0.000001 0.500000 Ba\n0.184198 0.815802 0.250000 Np\n0.815802 0.184197 0.750001 Np\n0.649210 0.173009 0.111000 P\n0.826990 0.350789 0.389001 P\n0.350789 0.826990 0.889001 P\n0.173010 0.649210 0.611000 P\n0.843094 0.404425 0.536597 O\n0.595574 0.156905 0.963405 O\n0.215739 0.845853 0.589961 O\n0.154147 0.784261 0.910040 O\n0.784261 0.154146 0.410040 O\n0.845853 0.215738 0.089961 O\n0.408100 0.372476 0.684887 O\n0.899227 0.795341 0.705092 O\n0.591900 0.627523 0.315115 O\n0.372477 0.408100 0.184886 O\n0.404426 0.843094 0.036596 O\n0.204658 0.100772 0.794910 O\n0.100773 0.204658 0.294909 O\n0.795342 0.899227 0.205092 O\n0.627523 0.591900 0.815115 O\n0.156906 0.595574 0.463405 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.07571632942378649,
"volume": 316.9725762281912,
"volume_molar": 7.953556129608323,
"formula_full": "Ba2 Np2 P4 O16",
"formula_reduced": "BaNp(PO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 15
},
{
"id": "jvasp-111923",
"created_at": "2022-09-04T14:38:42.690072Z",
"updated_at": "2022-09-04T14:38:42.690102Z",
"structure_string": "Li4 Ni6 O2 F12\n1.0\n5.543691 -0.006718 2.119496\n0.319336 5.972181 2.575446\n-0.059686 0.011177 7.811783\nLi Ni O F\n4 6 2 12\ndirect\n0.316238 0.855772 0.468492 Li\n0.126114 0.301046 0.069506 Li\n0.873886 0.698955 0.930495 Li\n0.683762 0.144228 0.531509 Li\n0.781454 0.569634 0.655440 Ni\n0.925421 0.837139 0.220114 Ni\n0.352424 0.726079 0.931171 Ni\n0.647576 0.273921 0.068830 Ni\n0.074579 0.162861 0.779887 Ni\n0.218546 0.430366 0.344561 Ni\n0.068567 0.584906 0.136270 O\n0.931433 0.415094 0.863731 O\n0.539735 0.563061 0.133976 F\n0.095656 0.705778 0.436793 F\n0.460265 0.436939 0.866025 F\n0.626593 0.719354 0.438514 F\n0.771585 0.986713 0.000578 F\n0.173184 0.863510 0.727609 F\n0.323279 0.153316 0.270060 F\n0.676721 0.846684 0.729940 F\n0.826816 0.136490 0.272392 F\n0.228415 0.013287 0.999423 F\n0.373406 0.280646 0.561487 F\n0.904343 0.294222 0.563207 F\n",
"nsites": 24,
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"elements": [
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"F"
],
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"density": 4.098640189492504,
"density_atomic": 0.09257358606191927,
"volume": 259.2532170455969,
"volume_molar": 6.505247356380899,
"formula_full": "Li4 Ni6 O2 F12",
"formula_reduced": "Li2Ni3OF6",
"formula_anonymous": "AB2C3D6",
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},
{
"id": "jvasp-112680",
"created_at": "2022-09-04T14:38:42.691762Z",
"updated_at": "2022-09-04T14:38:42.691796Z",
"structure_string": "Fe2 Cu1 Rh3 S8\n1.0\n5.913781 -0.019310 3.342214\n1.941192 5.586139 3.342214\n-0.027248 -0.019310 6.792825\nFe Cu Rh S\n2 1 3 8\ndirect\n0.381317 0.381318 0.381318 Fe\n0.751161 0.751162 0.751161 Fe\n0.997355 0.997356 0.997356 Cu\n0.377793 0.377794 0.868536 Rh\n0.868535 0.377794 0.377794 Rh\n0.377793 0.868536 0.377794 Rh\n0.132876 0.132877 0.132876 S\n0.141953 0.141954 0.592496 S\n0.592496 0.141954 0.141953 S\n0.141953 0.592496 0.141953 S\n0.623507 0.623507 0.623507 S\n0.617115 0.617116 0.129025 S\n0.129025 0.617116 0.617116 S\n0.617115 0.129026 0.617116 S\n",
"nsites": 14,
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],
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"density": 5.454540718679063,
"density_atomic": 0.06210523253806702,
"volume": 225.42383995452857,
"volume_molar": 9.696672106184879,
"formula_full": "Fe2 Cu1 Rh3 S8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
},
{
"id": "jvasp-112040",
"created_at": "2022-09-04T14:38:42.693280Z",
"updated_at": "2022-09-04T14:38:42.693313Z",
"structure_string": "H10 C16 N2 O4\n1.0\n5.037053 0.339335 -0.010604\n-0.039527 5.753958 -0.046616\n0.022902 -0.017691 10.589655\nH C N O\n10 16 2 4\ndirect\n0.157172 0.936818 0.319394 H\n0.860171 0.058981 0.134871 H\n0.718741 0.620459 0.737078 H\n0.400138 0.947156 0.799103 H\n0.131224 0.420928 0.070931 H\n0.184867 0.749709 0.069810 H\n0.198825 0.260816 0.328459 H\n0.711438 0.122624 0.651252 H\n0.397714 0.451440 0.590625 H\n0.877670 0.568895 0.263417 H\n0.606567 0.021992 0.973351 C\n0.144873 0.436628 0.878793 C\n0.832264 0.964645 0.046715 C\n0.011250 0.785938 0.010778 C\n0.966457 0.652626 0.901725 C\n0.751526 0.718435 0.823520 C\n0.571813 0.903774 0.858476 C\n0.407443 0.174616 0.043697 C\n0.021843 0.295115 0.385554 C\n0.844410 0.473445 0.349649 C\n0.970156 0.158895 0.491146 C\n0.750001 0.222601 0.567152 C\n0.572534 0.408728 0.532852 C\n0.613799 0.528586 0.420390 C\n0.418741 0.680481 0.348662 C\n0.146327 0.942075 0.512370 C\n0.241671 0.854466 0.395472 N\n0.226337 0.342493 0.995566 N\n0.206371 0.349838 0.776032 O\n0.194819 0.848718 0.613991 O\n0.415916 0.654088 0.232248 O\n0.400444 0.152879 0.160091 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 1.591333308656356,
"density_atomic": 0.10421457026392149,
"volume": 307.05879148146545,
"volume_molar": 5.778597699677731,
"formula_full": "H10 C16 N2 O4",
"formula_reduced": "H5C8NO2",
"formula_anonymous": "AB2C5D8",
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"spacegroup": 1
},
{
"id": "jvasp-110668",
"created_at": "2022-09-04T14:38:37.530663Z",
"updated_at": "2022-09-04T14:38:37.530696Z",
"structure_string": "K2 Li1 Mo1 Br6\n1.0\n6.449971 -0.000000 3.723893\n2.149990 6.081091 3.723893\n-0.000000 -0.000000 7.447785\nK Li Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.753416 0.246584 0.246584 Br\n0.246584 0.246584 0.753417 Br\n0.246584 0.753416 0.753417 Br\n0.246584 0.753416 0.246584 Br\n0.753416 0.246584 0.753417 Br\n0.753416 0.753416 0.246583 Br\n",
"nsites": 10,
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"elements": [
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"Mo",
"Br"
],
"chemical_system": "Br-K-Li-Mo",
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"density_atomic": 0.03423210491336461,
"volume": 292.12343282156405,
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"formula_full": "K2 Li1 Mo1 Br6",
"formula_reduced": "K2LiMoBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-111094",
"created_at": "2022-09-04T14:38:36.978633Z",
"updated_at": "2022-09-04T14:38:36.978663Z",
"structure_string": "Ce2 Mn1 Se2 O2\n1.0\n4.012329 -0.000000 0.000000\n0.000000 4.012329 0.000000\n-0.000000 -0.000000 7.811134\nCe Mn Se O\n2 1 2 2\ndirect\n0.500000 0.000000 0.343199 Ce\n-0.000000 0.500000 0.656801 Ce\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 0.854327 Se\n-0.000000 0.500000 0.145673 Se\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 7,
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],
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"density_atomic": 0.05566611061860721,
"volume": 125.74975909418302,
"volume_molar": 10.818324997160861,
"formula_full": "Ce2 Mn1 Se2 O2",
"formula_reduced": "Ce2Mn(SeO)2",
"formula_anonymous": "AB2C2D2",
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},
{
"id": "jvasp-57817",
"created_at": "2022-09-04T14:38:32.915557Z",
"updated_at": "2022-09-04T14:38:32.915579Z",
"structure_string": "Ag2 Bi4 S6 Cl2\n1.0\n0.000000 7.816090 0.019791\n4.026303 0.000000 0.000000\n0.000000 -2.449080 -10.570288\nAg Bi S Cl\n2 4 6 2\ndirect\n0.941323 0.250000 0.591720 Ag\n0.058677 0.749999 0.408280 Ag\n0.462156 0.250000 0.656699 Bi\n0.537844 0.749999 0.343301 Bi\n0.187169 0.749999 0.925231 Bi\n0.812831 0.250000 0.074770 Bi\n0.956583 0.250000 0.851334 S\n0.683721 0.749999 0.587375 S\n0.316279 0.250000 0.412626 S\n0.043418 0.749999 0.148667 S\n0.199273 0.749999 0.661033 S\n0.800727 0.250000 0.338967 S\n0.406409 0.250000 0.101377 Cl\n0.593592 0.749999 0.898623 Cl\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.042111437999301574,
"volume": 332.451245199278,
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},
{
"id": "jvasp-19166",
"created_at": "2022-09-04T14:38:36.581548Z",
"updated_at": "2022-09-04T14:38:36.581577Z",
"structure_string": "Mg4 Ta4 Sn2 O16\n1.0\n-5.293614 0.001119 0.011148\n-0.000528 -6.029496 -0.001957\n0.328042 3.015201 10.409364\nMg Ta Sn O\n4 4 2 16\ndirect\n0.243480 0.870220 0.459740 Mg\n0.255517 0.410617 0.540244 Mg\n0.755563 0.128940 0.540204 Mg\n0.743519 0.588532 0.459697 Mg\n0.269018 0.042271 0.745441 Ta\n0.230009 0.296260 0.254564 Ta\n0.730030 0.956865 0.254503 Ta\n0.769045 0.702872 0.745382 Ta\n0.749517 0.305905 0.000525 Sn\n0.249543 0.693192 0.999411 Sn\n0.119803 0.157330 0.607010 O\n0.379257 0.550121 0.392948 O\n0.879237 0.841823 0.392941 O\n0.619783 0.449038 0.606989 O\n0.947291 0.301449 0.383170 O\n0.551835 0.918618 0.616898 O\n0.884498 0.547025 0.860215 O\n0.037280 0.999112 0.168334 O\n0.114549 0.452064 0.139710 O\n0.384167 0.313230 0.860286 O\n0.461561 0.831092 0.831609 O\n0.051768 0.697710 0.616780 O\n0.537513 0.168060 0.168343 O\n0.961793 0.000009 0.831627 O\n0.614872 0.685912 0.139659 O\n0.447210 0.080540 0.383048 O\n",
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],
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"density_atomic": 0.07825784692568435,
"volume": 332.2350540092198,
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"formula_full": "Mg4 Ta4 Sn2 O16",
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{
"id": "jvasp-117055",
"created_at": "2022-09-04T14:38:46.209753Z",
"updated_at": "2022-09-04T14:38:46.209767Z",
"structure_string": "Lu3 Mg2 Cr1 S8\n1.0\n6.620200 -0.000299 3.824167\n2.205939 6.150397 3.822787\n-0.000876 -0.000506 7.645484\nLu Mg Cr S\n3 2 1 8\ndirect\n0.500014 0.499992 0.499993 Lu\n0.500008 0.500000 -0.000000 Lu\n-0.000002 0.500007 0.500013 Lu\n0.874724 0.875857 0.874714 Mg\n0.125283 0.124139 0.125289 Mg\n0.499983 0.000000 0.499996 Cr\n0.731903 0.763823 0.731905 S\n0.268013 0.236256 0.727626 S\n0.255658 0.733157 0.255642 S\n0.727620 0.236242 0.268020 S\n0.744352 0.266840 0.744359 S\n0.272384 0.763728 0.731982 S\n0.268069 0.236214 0.268090 S\n0.731994 0.763737 0.272376 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.7043984115954425,
"density_atomic": 0.044967744426167904,
"volume": 311.3342725692293,
"volume_molar": 13.392134377315042,
"formula_full": "Lu3 Mg2 Cr1 S8",
"formula_reduced": "Lu3Mg2CrS8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-112741",
"created_at": "2022-09-04T14:38:42.733368Z",
"updated_at": "2022-09-04T14:38:42.733385Z",
"structure_string": "Li4 Co2 Cu2 O8\n1.0\n3.634937 0.000328 -1.609577\n1.345327 7.234159 -1.869792\n0.068214 -0.037254 5.064207\nLi Co Cu O\n4 2 2 8\ndirect\n0.751557 0.874236 0.377290 Li\n0.751599 0.374229 0.877367 Li\n0.499497 0.750238 0.749266 Li\n0.499600 0.250193 0.249427 Li\n0.000390 0.499838 0.500588 Co\n0.000387 -0.000168 0.000574 Co\n0.249687 0.625162 0.124531 Cu\n0.249695 0.125168 0.624557 Cu\n0.015705 0.242114 0.273575 O\n0.015681 0.742119 0.773532 O\n0.483295 0.008325 0.974968 O\n0.483297 0.508311 0.474959 O\n0.225783 0.887107 0.338644 O\n0.225782 0.387139 0.838675 O\n0.774028 0.612993 0.161034 O\n0.774016 0.113002 0.661020 O\n",
"nsites": 16,
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"elements": [
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"Cu",
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],
"chemical_system": "Co-Cu-Li-O",
"density": 4.973653500996815,
"density_atomic": 0.1195936179784687,
"volume": 133.78640324168967,
"volume_molar": 5.035503450597347,
"formula_full": "Li4 Co2 Cu2 O8",
"formula_reduced": "Li2CoCuO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 119
},
{
"id": "jvasp-111237",
"created_at": "2022-09-04T14:38:46.215177Z",
"updated_at": "2022-09-04T14:38:46.215198Z",
"structure_string": "Rb2 Li1 Rh1 F6\n1.0\n5.046791 -0.000000 2.913766\n1.682264 4.758160 2.913766\n-0.000000 -0.000000 5.827532\nRb Li Rh F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Rh\n0.755513 0.244486 0.244487 F\n0.244486 0.244486 0.755514 F\n0.244486 0.755514 0.755514 F\n0.244486 0.755514 0.244487 F\n0.755513 0.244486 0.755514 F\n0.755513 0.755514 0.244488 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.684432462345354,
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"volume": 139.93908457877345,
"volume_molar": 8.42732865158919,
"formula_full": "Rb2 Li1 Rh1 F6",
"formula_reduced": "Rb2LiRhF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
}
]
}