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"results": [
{
"id": "jvasp-116838",
"created_at": "2022-09-04T14:38:46.070123Z",
"updated_at": "2022-09-04T14:38:46.070153Z",
"structure_string": "Ti1 Mn1 V4 O12\n1.0\n6.464102 0.043994 1.753722\n0.265945 6.458778 1.753722\n0.007665 0.007406 5.591682\nTi Mn V O\n1 1 4 12\ndirect\n0.086290 0.913710 0.499999 Ti\n0.915645 0.084354 -0.000000 Mn\n0.803102 0.604437 0.009932 V\n0.610818 0.801119 0.509490 V\n0.395563 0.196898 -0.009933 V\n0.198881 0.389183 0.490509 V\n0.182403 0.028003 0.108469 O\n0.383575 0.332777 0.675712 O\n0.365101 0.922332 0.497290 O\n0.333970 0.387101 0.176479 O\n0.667223 0.616425 0.324287 O\n0.817599 0.971089 0.373461 O\n0.612899 0.666030 0.823520 O\n0.077669 0.634900 0.502709 O\n0.905761 0.357405 0.025148 O\n0.971997 0.817597 0.891530 O\n0.642594 0.094240 0.974852 O\n0.028910 0.182402 0.626538 O\n",
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"spacegroup": 5
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{
"id": "jvasp-21617",
"created_at": "2022-09-04T14:38:39.650771Z",
"updated_at": "2022-09-04T14:38:39.650798Z",
"structure_string": "Ba2 Li1 Os1 O6\n1.0\n4.995283 0.000000 2.884028\n1.665094 4.709598 2.884028\n-0.000000 -0.000000 5.768055\nBa Li Os O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750001 Ba\n0.499999 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Os\n0.765066 0.234934 0.765068 O\n0.234933 0.765067 0.765068 O\n0.234933 0.765067 0.234934 O\n0.765066 0.234934 0.234934 O\n0.765065 0.765067 0.234934 O\n0.234933 0.234934 0.765067 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.94844340994359,
"density_atomic": 0.07369307372359558,
"volume": 135.69796311533315,
"volume_molar": 8.171922347258244,
"formula_full": "Ba2 Li1 Os1 O6",
"formula_reduced": "Ba2LiOsO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-116766",
"created_at": "2022-09-04T14:38:45.016205Z",
"updated_at": "2022-09-04T14:38:45.016234Z",
"structure_string": "Li2 V6 Zn4 O16\n1.0\n5.930739 -0.081825 0.016268\n-0.040684 8.333200 0.004734\n-0.016769 -0.003483 5.852970\nLi V Zn O\n2 6 4 16\ndirect\n0.244521 0.377763 0.000005 Li\n0.744533 0.877764 0.500015 Li\n0.246629 0.868671 0.499997 V\n0.504646 0.126701 0.758082 V\n0.504638 0.126694 0.241919 V\n0.746618 0.368653 -0.000003 V\n0.004649 0.626702 0.258084 V\n0.004652 0.626689 0.741921 V\n0.499744 0.750116 0.000014 Zn\n-0.000284 0.250127 0.500001 Zn\n0.014495 0.992709 -0.000019 Zn\n0.514492 0.492721 0.499992 Zn\n0.480233 0.893602 0.267418 O\n0.980219 0.393603 0.767415 O\n0.508661 0.359963 0.228576 O\n0.008666 0.859967 0.728562 O\n0.280022 0.131371 -0.000022 O\n0.780031 0.631377 0.499989 O\n0.508636 0.359968 0.771405 O\n0.271645 0.114188 0.499980 O\n0.480251 0.893608 0.732601 O\n0.980235 0.393609 0.232594 O\n0.743109 0.128463 0.000022 O\n0.243123 0.628475 0.500025 O\n0.212779 0.626183 0.000015 O\n0.771651 0.614169 -0.000022 O\n0.008641 0.859972 0.271410 O\n0.712775 0.126181 0.500019 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
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"density_atomic": 0.09680254981401673,
"volume": 289.2485792346937,
"volume_molar": 6.2210559242190655,
"formula_full": "Li2 V6 Zn4 O16",
"formula_reduced": "LiV3Zn2O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.476811528571429,
"spacegroup": 160
},
{
"id": "jvasp-118979",
"created_at": "2022-09-04T14:38:48.187806Z",
"updated_at": "2022-09-04T14:38:48.187824Z",
"structure_string": "Sr4 Fe3 Cl1 O8\n1.0\n3.899501 -0.000000 0.000000\n0.000000 3.899501 0.000000\n-0.000000 -0.000000 15.099731\nSr Fe Cl O\n4 3 1 8\ndirect\n0.000000 0.000000 0.618333 Sr\n0.000000 0.000000 0.132273 Sr\n0.000000 0.000000 0.381667 Sr\n0.000000 0.000000 0.867726 Sr\n0.500000 0.500000 0.751189 Fe\n0.500000 0.500000 0.248811 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 -0.000000 Cl\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.627480 O\n-0.000000 0.500000 0.775696 O\n0.500000 0.500000 0.372520 O\n0.500000 0.000000 0.224304 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.224304 O\n0.500000 0.000000 0.775696 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.928380416498106,
"density_atomic": 0.06968394031486504,
"volume": 229.60814109684992,
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"formula_full": "Sr4 Fe3 Cl1 O8",
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"formula_anonymous": "AB3C4D8",
"energy_above_hull": 1.9948808629687496,
"spacegroup": 123
},
{
"id": "jvasp-121975",
"created_at": "2022-09-04T14:38:54.250046Z",
"updated_at": "2022-09-04T14:38:54.250072Z",
"structure_string": "Na2 Ca2 Si2 O8\n1.0\n7.133432 0.000000 0.000000\n-0.000000 4.770347 2.377515\n-0.000000 -0.024519 5.376199\nNa Ca Si O\n2 2 2 8\ndirect\n0.750000 0.683985 0.689640 Na\n0.250000 0.316016 0.310359 Na\n0.500000 -0.000000 -0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250000 0.624224 0.659454 Si\n0.750000 0.375776 0.340545 Si\n0.250000 0.288163 0.756034 O\n0.750000 0.711838 0.243965 O\n0.750000 0.195660 0.678169 O\n0.250000 0.804341 0.321830 O\n0.439706 0.709372 0.783819 O\n0.939706 0.290629 0.216180 O\n0.560293 0.290629 0.216180 O\n0.060293 0.709372 0.783819 O\n",
"nsites": 14,
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"elements": [
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"Ca",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Si",
"density": 2.810110771419925,
"density_atomic": 0.07635160467192333,
"volume": 183.36222349427845,
"volume_molar": 7.887379428208028,
"formula_full": "Na2 Ca2 Si2 O8",
"formula_reduced": "NaCaSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.5200431457142858,
"spacegroup": 11
},
{
"id": "jvasp-112170",
"created_at": "2022-09-04T14:38:45.004118Z",
"updated_at": "2022-09-04T14:38:45.004146Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.737377 -0.074381 -0.218617\n-0.785671 4.245236 -0.288727\n0.121196 -0.001381 8.778504\nCd H C O\n1 6 5 4\ndirect\n0.110468 0.466000 0.758519 Cd\n0.647119 0.719978 0.432276 H\n0.196448 0.715151 0.370139 H\n0.868064 0.209487 0.296904 H\n0.795293 0.662951 0.159041 H\n0.415293 0.218385 0.234957 H\n0.348451 0.668827 0.101753 H\n0.422157 0.069244 0.546385 C\n0.460476 0.875004 0.400944 C\n0.598314 0.060158 0.265547 C\n0.615260 0.825636 0.129173 C\n0.752803 0.950394 0.981201 C\n0.181180 0.959375 0.638275 O\n0.620149 0.345459 0.575060 O\n0.959189 0.220543 0.981513 O\n0.667860 0.760068 0.859304 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.8995926177352103,
"density_atomic": 0.11520695141856302,
"volume": 138.88050853693503,
"volume_molar": 5.227237320186278,
"formula_full": "Cd1 H6 C5 O4",
"formula_reduced": "CdH6C5O4",
"formula_anonymous": "AB4C5D6",
"energy_above_hull": 4.121607109375,
"spacegroup": 1
},
{
"id": "jvasp-30482",
"created_at": "2022-09-04T14:38:31.604905Z",
"updated_at": "2022-09-04T14:38:31.604930Z",
"structure_string": "K2 Dy4 Cu4 Se9\n1.0\n-0.000043 4.106605 -0.000015\n7.115342 -2.053378 0.019682\n-1.677556 -2.053229 -15.537343\nK Dy Cu Se\n2 4 4 9\ndirect\n0.234429 0.200403 0.268586 K\n0.765571 0.799598 0.731414 K\n0.872017 0.639740 0.104385 Dy\n0.098506 0.753194 0.443831 Dy\n0.901494 0.246805 0.556168 Dy\n0.127982 0.360259 0.895615 Dy\n0.490205 0.252051 0.727878 Cu\n0.396918 0.821494 0.971812 Cu\n0.603082 0.178505 0.028188 Cu\n0.509795 0.747949 0.272121 Cu\n0.475769 0.083322 0.868163 Se\n0.213116 0.349257 0.077258 Se\n0.524231 0.916676 0.131836 Se\n0.918198 0.559137 0.277596 Se\n0.697650 0.999565 0.395726 Se\n0.500000 0.500000 0.500000 Se\n0.302350 0.000434 0.604273 Se\n0.081803 0.440863 0.722405 Se\n0.786883 0.650741 0.922742 Se\n",
"nsites": 19,
"nelements": 4,
"elements": [
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],
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"density": 6.194220422376931,
"density_atomic": 0.041862862070509835,
"volume": 453.8629004390145,
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"formula_full": "K2 Dy4 Cu4 Se9",
"formula_reduced": "K2Dy4Cu4Se9",
"formula_anonymous": "A2B4C4D9",
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"spacegroup": 12
},
{
"id": "jvasp-19164",
"created_at": "2022-09-04T14:38:35.736143Z",
"updated_at": "2022-09-04T14:38:35.736157Z",
"structure_string": "Ta4 Zn4 Sn2 O16\n1.0\n5.433725 0.001451 -0.040195\n-0.002083 5.938185 -0.001524\n-0.344574 -2.967852 10.450940\nTa Zn Sn O\n4 4 2 16\ndirect\n0.711971 0.283627 0.250764 Ta\n0.785683 0.032992 0.749213 Ta\n0.285689 0.716754 0.749228 Ta\n0.211975 0.967380 0.250771 Ta\n0.778517 0.431089 0.561044 Zn\n0.719113 0.869962 0.438938 Zn\n0.219152 0.569310 0.438948 Zn\n0.278542 0.130432 0.561048 Zn\n0.248817 0.311184 0.000143 Sn\n0.748833 0.689165 -0.000149 Sn\n0.850143 0.547640 0.397887 O\n0.647528 0.149804 0.602095 O\n0.147519 0.452752 0.602095 O\n0.350130 0.850600 0.397897 O\n0.085418 0.931243 0.637942 O\n0.412275 0.293197 0.362084 O\n0.112611 0.682899 0.139163 O\n0.981813 0.833838 0.839261 O\n0.885051 0.317457 0.860835 O\n0.612526 0.456383 0.139146 O\n0.515755 0.994492 0.160701 O\n0.912240 0.069156 0.362047 O\n0.481908 0.005874 0.839291 O\n0.015835 0.166506 0.160713 O\n0.385144 0.543977 0.860835 O\n0.585374 0.707197 0.637891 O\n",
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"elements": [
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],
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"density_atomic": 0.07712665372447713,
"volume": 337.10784462244294,
"volume_molar": 7.808118813909848,
"formula_full": "Ta4 Zn4 Sn2 O16",
"formula_reduced": "Ta2Zn2SnO8",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 15
},
{
"id": "jvasp-56662",
"created_at": "2022-09-04T14:38:35.036771Z",
"updated_at": "2022-09-04T14:38:35.036797Z",
"structure_string": "Ca4 Mn2 Sb2 O12\n1.0\n0.000000 5.520622 -0.042725\n7.699176 0.000000 0.000000\n0.000000 -0.318724 -5.619225\nCa Mn Sb O\n4 2 2 12\ndirect\n0.479522 0.750000 0.437316 Ca\n0.520478 0.250000 0.562682 Ca\n0.996254 0.750000 0.959726 Ca\n0.003747 0.250000 0.040272 Ca\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.301718 0.548993 0.704875 O\n0.581014 0.750000 0.031890 O\n0.698282 0.048993 0.295124 O\n0.105805 0.250000 0.461896 O\n0.186931 0.949569 0.215896 O\n0.813069 0.050432 0.784103 O\n0.186931 0.550432 0.215896 O\n0.301718 0.951007 0.704875 O\n0.894195 0.750000 0.538102 O\n0.698282 0.451007 0.295124 O\n0.813069 0.449568 0.784103 O\n0.418987 0.250000 0.968108 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.904226072706395,
"density_atomic": 0.08370101315560537,
"volume": 238.94573370120096,
"volume_molar": 7.194824211750539,
"formula_full": "Ca4 Mn2 Sb2 O12",
"formula_reduced": "Ca2MnSbO6",
"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-120555",
"created_at": "2022-09-04T14:38:45.591550Z",
"updated_at": "2022-09-04T14:38:45.591577Z",
"structure_string": "Ti4 Cr4 Cu4 S16\n1.0\n5.862843 -0.000000 0.000000\n0.000000 6.826013 0.000000\n0.000000 -0.000000 12.325099\nTi Cr Cu S\n4 4 4 16\ndirect\n0.500000 0.250000 0.250000 Ti\n0.500000 0.750000 0.750000 Ti\n0.500000 0.750000 0.250000 Ti\n0.500000 0.250000 0.750000 Ti\n0.998150 0.000000 0.247059 Cr\n0.998150 0.000000 0.752941 Cr\n0.001849 0.500000 0.252941 Cr\n0.001849 0.500000 0.747059 Cr\n0.967038 0.500000 -0.000000 Cu\n0.032961 0.000000 0.500000 Cu\n0.639895 0.500000 0.500000 Cu\n0.360105 0.000000 -0.000000 Cu\n0.327198 0.000000 0.636366 S\n0.327198 0.000000 0.363634 S\n0.334967 0.500000 0.635320 S\n0.334967 0.500000 0.364680 S\n0.665032 0.000000 0.864680 S\n0.665032 0.000000 0.135320 S\n0.838921 0.252568 0.634437 S\n0.838921 0.747431 0.634437 S\n0.161079 0.752568 0.865563 S\n0.161079 0.247431 0.134437 S\n0.161079 0.247431 0.865563 S\n0.161079 0.752568 0.134437 S\n0.672802 0.500000 0.136366 S\n0.838921 0.252568 0.365563 S\n0.838921 0.747431 0.365563 S\n0.672802 0.500000 0.863634 S\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.927658486510001,
"density_atomic": 0.056766515855817476,
"volume": 493.2485212077806,
"volume_molar": 10.608614372768216,
"formula_full": "Ti4 Cr4 Cu4 S16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 59
},
{
"id": "jvasp-112204",
"created_at": "2022-09-04T14:38:45.579617Z",
"updated_at": "2022-09-04T14:38:45.579641Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.381440 -0.071053 0.047724\n0.538083 4.687511 0.576909\n-0.256730 0.154743 18.015355\nSn H C F\n2 24 12 4\ndirect\n0.145340 0.222708 0.525910 Sn\n0.447711 0.816872 0.042544 Sn\n0.341177 0.554959 0.929164 H\n0.689856 0.710624 0.911483 H\n0.415039 0.167387 0.857492 H\n0.062582 0.076529 0.896410 H\n0.344291 0.869924 0.376175 H\n0.864919 0.865472 0.449995 H\n0.758053 0.228931 0.416432 H\n0.823843 0.225679 0.281512 H\n0.847245 0.851327 0.302023 H\n0.060958 0.089407 0.171635 H\n0.382511 0.132280 0.225667 H\n0.292601 0.246014 0.354791 H\n0.057760 0.678986 0.818965 H\n0.406830 0.765635 0.777729 H\n0.425038 0.152617 0.679657 H\n0.276986 0.423530 0.730833 H\n0.805516 0.489697 0.628804 H\n0.127190 0.565754 0.211352 H\n0.160695 0.633428 0.606881 H\n0.427065 0.604505 0.273030 H\n0.647282 0.443584 0.156349 H\n0.743581 0.790969 0.166862 H\n0.915011 0.930739 0.699955 H\n0.818321 0.178421 0.763152 H\n0.987318 0.033029 0.292306 C\n0.275039 0.988403 0.871527 C\n0.954739 0.068477 0.429893 C\n0.170762 0.053198 0.364041 C\n0.449020 0.754605 0.926622 C\n0.189382 0.002600 0.223684 C\n0.316108 0.694903 0.218734 C\n0.210619 0.269855 0.694637 C\n0.014293 0.059992 0.738843 C\n0.553872 0.665179 0.158302 C\n0.053097 0.436588 0.624053 C\n0.192828 0.859059 0.800978 C\n0.410399 0.247638 0.043945 F\n0.520819 0.967686 0.566607 F\n0.412981 0.502949 0.472906 F\n0.958521 0.844870 0.040048 F\n",
"nsites": 42,
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"elements": [
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],
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"density": 2.1598299472718523,
"density_atomic": 0.11340017872140709,
"volume": 370.3697866577653,
"volume_molar": 5.310521401200554,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
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"spacegroup": 1
},
{
"id": "jvasp-112202",
"created_at": "2022-09-04T14:38:45.572543Z",
"updated_at": "2022-09-04T14:38:45.572572Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.493628 0.122147 1.562128\n0.488003 5.774428 2.247119\n0.124896 -0.029411 6.539599\nSn H C F\n2 8 4 4\ndirect\n0.698331 0.496390 0.463159 Sn\n0.936795 -0.002703 0.937927 Sn\n0.012761 0.652294 0.766593 H\n0.622271 0.841327 0.634590 H\n0.503083 0.586728 0.862281 H\n0.131952 0.906874 0.538872 H\n0.539630 0.145695 0.400048 H\n0.115722 0.091047 0.230283 H\n0.095442 0.347949 0.001121 H\n0.519322 0.402586 0.170879 H\n0.479502 0.701507 0.695933 C\n0.155551 0.792107 0.705219 C\n0.666435 0.286556 0.271003 C\n0.968627 0.207084 0.130150 C\n0.561993 0.831883 0.185789 F\n0.573615 0.153028 0.793872 F\n0.073200 0.661695 0.215397 F\n0.061457 0.340518 0.607307 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"F"
],
"chemical_system": "C-F-H-Sn",
"density": 3.6419284719599356,
"density_atomic": 0.10683583515317405,
"volume": 168.48279394449258,
"volume_molar": 5.636817226510056,
"formula_full": "Sn2 H8 C4 F4",
"formula_reduced": "SnH4(CF)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 2.8704658072222218,
"spacegroup": 2
}
]
}