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{
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{
"id": "jvasp-10884",
"created_at": "2022-09-04T14:37:10.720637Z",
"updated_at": "2022-09-04T14:37:10.720660Z",
"structure_string": "K2 Pr2 Ge2 Se8\n1.0\n0.000000 6.915940 -0.000301\n7.071308 0.000000 0.000000\n0.000000 -2.755940 -8.482077\nK Pr Ge Se\n2 2 2 8\ndirect\n0.254933 0.495468 0.062229 K\n0.745067 0.995469 0.937771 K\n0.230644 0.498494 0.554135 Pr\n0.769356 -0.001506 0.445866 Pr\n0.217628 0.968122 0.315143 Ge\n0.782372 0.468122 0.684857 Ge\n0.009018 0.243814 0.278971 Se\n0.965115 0.724395 0.264921 Se\n0.582323 0.462525 0.855304 Se\n0.417677 0.962525 0.144696 Se\n0.423678 0.910483 0.580654 Se\n0.576322 0.410483 0.419346 Se\n0.034885 0.224395 0.735079 Se\n0.990983 0.743814 0.721030 Se\n",
"nsites": 14,
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],
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"formula_full": "K2 Pr2 Ge2 Se8",
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{
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"updated_at": "2022-09-04T14:37:14.949711Z",
"structure_string": "Rb2 S2 O8 F2\n1.0\n5.492050 0.025328 0.057022\n-0.359228 5.501961 -0.010196\n-2.087658 -1.501493 7.016097\nRb S O F\n2 2 8 2\ndirect\n0.107947 0.336226 0.245272 Rb\n0.892052 0.663775 0.754728 Rb\n0.381809 0.225305 0.790777 S\n0.618191 0.774696 0.209222 S\n0.160604 0.185642 0.856579 O\n0.648570 0.615798 0.345911 O\n0.371304 0.738933 0.067846 O\n0.351429 0.384203 0.654089 O\n0.568919 0.054009 0.317692 O\n0.431080 0.945992 0.682308 O\n0.839396 0.814358 0.143421 O\n0.628695 0.261067 0.932153 O\n0.796242 0.149014 0.488703 F\n0.203757 0.850987 0.511297 F\n",
"nsites": 14,
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"O",
"F"
],
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"density": 3.131454281176245,
"density_atomic": 0.0658291513200705,
"volume": 212.67173766117764,
"volume_molar": 9.148136713352892,
"formula_full": "Rb2 S2 O8 F2",
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"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-57852",
"created_at": "2022-09-04T14:37:15.858509Z",
"updated_at": "2022-09-04T14:37:15.858529Z",
"structure_string": "K2 Na2 S2 O8\n1.0\n2.798037 -4.846343 -0.000000\n2.798037 4.846343 0.000000\n0.000000 0.000000 7.159086\nK Na S O\n2 2 2 8\ndirect\n0.333334 0.666667 0.663776 K\n0.000000 0.000000 0.997096 K\n0.000000 0.000000 0.498401 Na\n0.666667 0.333334 0.299642 Na\n0.333334 0.666667 0.224350 S\n0.666667 0.333334 0.772350 S\n0.189106 0.378211 0.298494 O\n0.810686 0.621372 0.699206 O\n0.333334 0.666667 0.020161 O\n0.810685 0.189316 0.699206 O\n0.189106 0.810895 0.298494 O\n0.666667 0.333334 0.978127 O\n0.378629 0.189315 0.699206 O\n0.621790 0.810895 0.298494 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.7051724193534175,
"density_atomic": 0.07210624158878727,
"volume": 194.15794931928667,
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"formula_full": "K2 Na2 S2 O8",
"formula_reduced": "KNaSO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 156
},
{
"id": "jvasp-33040",
"created_at": "2022-09-04T14:37:34.034216Z",
"updated_at": "2022-09-04T14:37:34.034255Z",
"structure_string": "Al4 Bi4 Se4 Cl16\n1.0\n9.686879 -0.029973 -3.064041\n-5.205542 8.169463 -3.064098\n0.016537 0.029965 10.159943\nAl Bi Se Cl\n4 4 4 16\ndirect\n0.145576 0.020612 0.730790 Al\n0.979388 0.710178 0.124964 Al\n0.289821 0.414785 0.269209 Al\n0.585216 0.854424 0.875035 Al\n0.787887 0.190069 0.721272 Bi\n0.468797 0.066615 0.278729 Bi\n0.809933 0.531204 0.597818 Bi\n0.933386 0.212114 0.402182 Bi\n0.735468 0.327544 0.294657 Se\n0.672457 0.967114 0.407924 Se\n0.032887 0.440810 0.705342 Se\n0.559190 0.264533 0.592077 Se\n0.194117 0.503388 0.417149 Cl\n0.554280 0.571285 0.382275 Cl\n0.032997 0.778484 0.955349 Cl\n0.360358 0.141015 0.950920 Cl\n0.827996 0.445721 0.017006 Cl\n0.858985 0.809905 0.219342 Cl\n0.086239 0.776968 0.582851 Cl\n0.223033 0.805883 0.309271 Cl\n0.922354 0.967004 0.745487 Cl\n0.190095 0.409437 0.049080 Cl\n0.189010 0.172004 0.617725 Cl\n0.221517 0.176868 0.254513 Cl\n0.590564 0.639644 0.780658 Cl\n0.496613 0.913761 0.690728 Cl\n0.823133 0.077646 0.044650 Cl\n0.428715 0.810990 0.982995 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Se",
"Cl"
],
"chemical_system": "Al-Bi-Cl-Se",
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"density_atomic": 0.03481630293937638,
"volume": 804.2209435262206,
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"formula_full": "Al4 Bi4 Se4 Cl16",
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},
{
"id": "jvasp-42698",
"created_at": "2022-09-04T14:37:15.625402Z",
"updated_at": "2022-09-04T14:37:15.625425Z",
"structure_string": "Li2 V2 P2 O8\n1.0\n4.662748 -0.000000 -0.000000\n-2.331374 1.346020 8.133496\n2.331374 -4.038058 -0.000000\nLi V P O\n2 2 2 8\ndirect\n0.002234 0.006701 0.002234 Li\n0.573270 0.719810 0.573270 Li\n0.122687 0.368061 0.122687 V\n0.452818 0.358453 0.452818 V\n0.709323 0.127971 0.709324 P\n0.866180 0.598541 0.866181 P\n0.163044 0.530047 0.535759 O\n0.039744 0.196466 0.744259 O\n0.412462 0.196466 0.039745 O\n0.647995 0.943983 0.647995 O\n0.831246 0.530047 0.163044 O\n0.535758 0.530047 0.831245 O\n0.744259 0.196466 0.412462 O\n0.927510 0.782530 0.927511 O\n",
"nsites": 14,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.3148490364814482,
"density_atomic": 0.09141896101989354,
"volume": 153.1410972495463,
"volume_molar": 6.587408884125835,
"formula_full": "Li2 V2 P2 O8",
"formula_reduced": "LiVPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 148
},
{
"id": "jvasp-29884",
"created_at": "2022-09-04T14:37:30.589471Z",
"updated_at": "2022-09-04T14:37:30.589504Z",
"structure_string": "Cd2 In2 Ga2 S8\n1.0\n3.897464 0.000000 -0.000000\n-1.948732 3.375303 -0.000000\n-0.000000 -0.000000 25.214967\nCd In Ga S\n2 2 2 8\ndirect\n0.000000 -0.000000 0.242096 Cd\n0.000000 -0.000000 0.757904 Cd\n0.666666 0.333333 0.394228 In\n0.333333 0.666666 0.605772 In\n0.666666 0.333333 0.902262 Ga\n0.333333 0.666666 0.097738 Ga\n0.666666 0.333333 0.559786 S\n0.333333 0.666666 0.700943 S\n0.666666 0.333333 0.060798 S\n0.333333 0.666666 0.440214 S\n0.666666 0.333333 0.814546 S\n0.666666 0.333333 0.299057 S\n0.333333 0.666666 0.185454 S\n0.333333 0.666666 0.939202 S\n",
"nsites": 14,
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"elements": [
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"Ga",
"S"
],
"chemical_system": "Cd-Ga-In-S",
"density": 4.257271265925651,
"density_atomic": 0.04220605434004049,
"volume": 331.70596538606856,
"volume_molar": 14.268428674904232,
"formula_full": "Cd2 In2 Ga2 S8",
"formula_reduced": "CdInGaS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 164
},
{
"id": "jvasp-43510",
"created_at": "2022-09-04T14:37:16.818051Z",
"updated_at": "2022-09-04T14:37:16.818071Z",
"structure_string": "Li2 Co2 Ni2 O8\n1.0\n5.700810 0.000000 -0.000000\n2.850405 4.908301 -0.000263\n2.850405 1.635852 4.627678\nLi Co Ni O\n2 2 2 8\ndirect\n0.121159 0.128840 0.128841 Li\n0.878839 0.871159 0.871160 Li\n0.500000 -0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n-0.000001 0.499999 0.500001 Ni\n0.499999 0.499999 0.500001 Ni\n0.265327 0.263567 0.263567 O\n0.263564 0.263340 0.709528 O\n0.263564 0.709527 0.263341 O\n0.707538 0.263567 0.263567 O\n0.292460 0.736432 0.736434 O\n0.736434 0.736659 0.290473 O\n0.736434 0.290472 0.736660 O\n0.734671 0.736432 0.736434 O\n",
"nsites": 14,
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"elements": [
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"Co",
"Ni",
"O"
],
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"density": 4.836169508472857,
"density_atomic": 0.10811573933628502,
"volume": 129.49085938777299,
"volume_molar": 5.570087016903831,
"formula_full": "Li2 Co2 Ni2 O8",
"formula_reduced": "LiCoNiO4",
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"spacegroup": 74
},
{
"id": "jvasp-42732",
"created_at": "2022-09-04T14:37:30.010166Z",
"updated_at": "2022-09-04T14:37:30.010186Z",
"structure_string": "Li2 V2 O2 F8\n1.0\n0.000000 4.078577 -0.000970\n9.511135 0.000000 0.000000\n0.000000 -2.040056 -4.740477\nLi V O F\n2 2 2 8\ndirect\n0.745111 0.508791 0.988215 Li\n0.254889 0.008792 0.011785 Li\n0.848914 0.258738 0.499266 V\n0.151086 0.758738 0.500734 V\n0.757007 0.758719 0.500813 O\n0.242993 0.258720 0.499187 O\n0.627737 0.123161 0.236961 F\n0.624130 0.390054 0.226326 F\n0.896923 0.127423 0.772188 F\n0.890087 0.394347 0.761525 F\n0.109913 0.894346 0.238475 F\n0.103077 0.627423 0.227813 F\n0.375871 0.890054 0.773675 F\n0.372263 0.623161 0.763039 F\n",
"nsites": 14,
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"elements": [
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"chemical_system": "F-Li-O-V",
"density": 2.7064641092584987,
"density_atomic": 0.07612381282496354,
"volume": 183.91091408139414,
"volume_molar": 7.910981513560156,
"formula_full": "Li2 V2 O2 F8",
"formula_reduced": "LiVOF4",
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"spacegroup": 20
},
{
"id": "jvasp-34795",
"created_at": "2022-09-04T14:37:11.455154Z",
"updated_at": "2022-09-04T14:37:11.455179Z",
"structure_string": "H16 N4 Cl4 O4\n1.0\n0.000000 6.851245 -0.012600\n6.007878 0.000000 0.000000\n0.000000 -3.975426 -6.501903\nH N Cl O\n16 4 4 4\ndirect\n0.260542 0.482766 0.319092 H\n0.076098 0.173765 0.131821 H\n0.923901 0.673765 0.368179 H\n0.076097 0.326235 0.631821 H\n0.214553 0.472337 0.861006 H\n0.785445 0.972337 0.638994 H\n0.785446 0.527663 0.138994 H\n0.214553 0.027663 0.361006 H\n0.923901 0.826235 0.868179 H\n0.628073 0.849742 0.728582 H\n0.628073 0.650259 0.228582 H\n0.371926 0.150259 0.271418 H\n0.260541 0.017234 0.819091 H\n0.739457 0.517234 0.680908 H\n0.739457 0.982766 0.180908 H\n0.371925 0.349742 0.771418 H\n0.223351 0.163544 0.278566 N\n0.776648 0.663545 0.221433 N\n0.776647 0.836456 0.721433 N\n0.223351 0.336456 0.778566 N\n0.739256 0.311052 0.891480 Cl\n0.260743 0.811052 0.608520 Cl\n0.260743 0.688948 0.108520 Cl\n0.739256 0.188948 0.391480 Cl\n0.762244 0.855558 0.106319 O\n0.237754 0.355558 0.393681 O\n0.762244 0.644442 0.606319 O\n0.237754 0.144442 0.893680 O\n",
"nsites": 28,
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],
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"density_atomic": 0.10450543310047324,
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"formula_full": "H16 N4 Cl4 O4",
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"spacegroup": 14
},
{
"id": "jvasp-47662",
"created_at": "2022-09-04T14:37:14.694112Z",
"updated_at": "2022-09-04T14:37:14.694132Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n2.798257 4.100936 0.000000\n-2.798257 4.100936 0.000000\n0.000000 0.000000 6.164035\nLi Ni P O\n2 2 2 8\ndirect\n0.500001 0.500001 0.000000 Li\n0.500001 0.500001 0.500000 Li\n0.183350 0.183350 0.250000 Ni\n0.816651 0.816651 0.750001 Ni\n0.139908 0.139908 0.750001 P\n0.860093 0.860093 0.250000 P\n0.243604 0.802159 0.750001 O\n0.197842 0.756397 0.250000 O\n0.251186 0.251186 0.548199 O\n0.748815 0.748815 0.048198 O\n0.251186 0.251186 0.951802 O\n0.748815 0.748815 0.451802 O\n0.756397 0.197842 0.250000 O\n0.802159 0.243604 0.750001 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.7702880641728154,
"density_atomic": 0.09896060768498535,
"volume": 141.47043280660986,
"volume_molar": 6.0853918552823325,
"formula_full": "Li2 Ni2 P2 O8",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.068870271428572,
"spacegroup": 63
},
{
"id": "jvasp-10210",
"created_at": "2022-09-04T14:37:29.888563Z",
"updated_at": "2022-09-04T14:37:29.888573Z",
"structure_string": "Na2 Hg2 P2 O8\n1.0\n5.572566 -0.011736 0.000000\n-2.446815 5.006669 -0.000000\n0.000000 0.000000 6.516307\nNa Hg P O\n2 2 2 8\ndirect\n0.500001 0.500000 0.000000 Na\n0.500001 0.500000 0.500000 Na\n0.806570 0.193430 0.250000 Hg\n0.193431 0.806570 0.750000 Hg\n0.139685 0.860316 0.250000 P\n0.860316 0.139684 0.750000 P\n0.737179 0.831995 0.750000 O\n0.262823 0.168005 0.250000 O\n0.831996 0.737177 0.250000 O\n0.168005 0.262822 0.750000 O\n0.752592 0.247408 0.934627 O\n0.247409 0.752592 0.434626 O\n0.752592 0.247408 0.565374 O\n0.247409 0.752592 0.065374 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.825052323399903,
"density_atomic": 0.07708495470705941,
"volume": 181.61780146596993,
"volume_molar": 7.8123426067843225,
"formula_full": "Na2 Hg2 P2 O8",
"formula_reduced": "NaHgPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.411409014285714,
"spacegroup": 63
},
{
"id": "jvasp-42219",
"created_at": "2022-09-04T14:37:00.458728Z",
"updated_at": "2022-09-04T14:37:00.458755Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.738766 0.000000 0.000000\n0.000000 4.984824 0.000000\n0.000000 0.000000 10.564694\nLi Mn P O\n4 4 4 16\ndirect\n-0.009767 0.590328 0.052643 Li\n0.490234 0.090328 0.447357 Li\n-0.009767 0.909671 0.552642 Li\n0.490234 0.409672 0.947357 Li\n0.990132 -0.029076 0.234579 Mn\n0.490132 0.470924 0.265421 Mn\n0.990132 0.529075 0.734579 Mn\n0.490132 0.029076 0.765421 Mn\n0.990134 0.112341 0.916883 P\n0.490134 0.612341 0.583116 P\n0.990134 0.387658 0.416883 P\n0.490134 0.887658 0.083117 P\n0.705528 0.749041 0.651702 O\n0.274739 0.749028 0.651708 O\n0.774739 0.249028 0.848292 O\n0.205528 0.249041 0.848297 O\n0.490129 0.307720 0.601397 O\n0.490126 0.701238 0.443761 O\n0.990127 0.298761 0.556238 O\n0.490129 0.192280 0.101397 O\n0.705528 0.750958 0.151703 O\n0.274739 0.750971 0.151708 O\n0.774739 0.250971 0.348292 O\n0.205528 0.250959 0.348297 O\n0.990129 0.807720 0.898603 O\n0.490126 0.798761 0.943761 O\n0.990129 0.692279 0.398603 O\n0.990127 0.201239 0.056238 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.447223727965762,
"density_atomic": 0.09264729909012671,
"volume": 302.22143845512187,
"volume_molar": 6.500071582380074,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.549022391625616,
"spacegroup": 62
}
]
}