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{
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"results": [
{
"id": "jvasp-42201",
"created_at": "2022-09-04T14:38:10.554619Z",
"updated_at": "2022-09-04T14:38:10.554653Z",
"structure_string": "Fe8 O14 F2\n1.0\n-4.303336 4.303336 5.734500\n0.064390 4.363306 -2.864091\n-4.363306 -0.064390 -2.864091\nFe O F\n8 14 2\ndirect\n0.619688 0.889724 0.871212 Fe\n0.880314 0.628789 0.610277 Fe\n0.500001 0.500000 0.500000 Fe\n0.250001 0.772442 0.727559 Fe\n0.750001 0.227559 0.272442 Fe\n0.119687 0.371212 0.389724 Fe\n0.380313 0.110277 0.128789 Fe\n0.000000 0.000000 0.000000 Fe\n0.000152 0.696428 0.304826 O\n-0.000151 0.303572 0.695174 O\n0.500152 0.804827 0.196428 O\n0.250000 0.059325 0.440675 O\n0.776755 0.024837 0.030831 O\n0.528087 0.274459 0.278208 O\n0.028087 0.778208 0.774459 O\n0.471915 0.725542 0.721792 O\n0.971915 0.221792 0.225542 O\n0.723246 0.469170 0.475163 O\n0.223246 0.975163 0.969170 O\n0.750001 0.940675 0.559326 O\n0.499849 0.195174 0.803573 O\n0.276755 0.530831 0.524837 O\n0.750001 0.549839 0.950162 F\n0.250000 0.450162 0.049839 F\n",
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{
"id": "jvasp-55658",
"created_at": "2022-09-04T14:38:11.131253Z",
"updated_at": "2022-09-04T14:38:11.131277Z",
"structure_string": "Nb4 Bi4 O16\n1.0\n5.073012 -0.000000 0.000000\n-0.000000 5.783494 0.000000\n0.000000 0.000000 11.746358\nNb Bi O\n4 4 16\ndirect\n0.750000 0.845134 0.250000 Nb\n0.750000 0.654865 0.750000 Nb\n0.250000 0.154865 0.750000 Nb\n0.250000 0.345135 0.250000 Nb\n0.275238 0.749999 0.000000 Bi\n0.224762 0.749999 0.500000 Bi\n0.724762 0.250000 0.000000 Bi\n0.775238 0.250000 0.500000 Bi\n0.496166 0.638391 0.309705 O\n0.496166 0.861608 0.690296 O\n0.996165 0.361608 0.809705 O\n0.996165 0.138392 0.190296 O\n0.503834 0.361608 0.690296 O\n0.503834 0.138392 0.309705 O\n0.416871 0.420032 0.099244 O\n0.583129 0.579967 0.900756 O\n0.083129 0.420032 0.400756 O\n0.083129 0.079968 0.599244 O\n0.003834 0.861608 0.809705 O\n0.583129 0.920031 0.099244 O\n0.916870 0.579967 0.599244 O\n0.916870 0.920031 0.400756 O\n0.416871 0.079968 0.900756 O\n0.003834 0.638391 0.190296 O\n",
"nsites": 24,
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"density": 7.051695427491517,
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"volume": 344.6350246382364,
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"formula_full": "Nb4 Bi4 O16",
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},
{
"id": "jvasp-46825",
"created_at": "2022-09-04T14:38:10.321017Z",
"updated_at": "2022-09-04T14:38:10.321035Z",
"structure_string": "K4 Al2 P2 C2 O14\n1.0\n0.000000 5.411224 -0.031017\n6.577620 0.000000 0.000000\n0.000000 0.040306 -9.572586\nK Al P C O\n4 2 2 2 14\ndirect\n0.244794 0.029202 0.239407 K\n0.244794 0.470798 0.239407 K\n0.755206 0.529202 0.760593 K\n0.755206 0.970798 0.760593 K\n0.770991 0.750000 0.359435 Al\n0.229009 0.250000 0.640566 Al\n0.729859 0.250000 0.437438 P\n0.270141 0.750000 0.562562 P\n0.726743 0.750000 0.110453 C\n0.273257 0.250000 0.889547 C\n0.454059 0.250000 0.795057 O\n0.231789 0.944133 0.651171 O\n0.231789 0.555867 0.651171 O\n0.917678 0.250000 0.559318 O\n0.541668 0.750000 0.504845 O\n0.458332 0.250000 0.495155 O\n0.941123 0.750000 0.173606 O\n0.768211 0.444133 0.348830 O\n0.768211 0.055867 0.348830 O\n0.545941 0.750000 0.204943 O\n0.058877 0.250000 0.826394 O\n0.305506 0.250000 0.018126 O\n0.082322 0.750000 0.440682 O\n0.694494 0.750000 0.981874 O\n",
"nsites": 24,
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"elements": [
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"Al",
"P",
"C",
"O"
],
"chemical_system": "Al-C-K-O-P",
"density": 2.5359101388115866,
"density_atomic": 0.07044142851750934,
"volume": 340.7085930126249,
"volume_molar": 8.54914627193158,
"formula_full": "K4 Al2 P2 C2 O14",
"formula_reduced": "K2AlPCO7",
"formula_anonymous": "ABCD2E7",
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{
"id": "jvasp-44651",
"created_at": "2022-09-04T14:38:05.816051Z",
"updated_at": "2022-09-04T14:38:05.816078Z",
"structure_string": "Mn2 Fe2 P4 O16\n1.0\n0.000000 4.676939 0.036354\n5.647329 0.000000 0.000000\n0.000000 -0.195087 -9.623738\nMn Fe P O\n2 2 4 16\ndirect\n0.567275 0.250000 0.229846 Mn\n0.432725 0.750000 0.770155 Mn\n0.945526 0.250000 0.728145 Fe\n0.054474 0.750000 0.271856 Fe\n0.883362 0.750000 0.584212 P\n0.612822 0.750000 0.091640 P\n0.387177 0.250000 0.908360 P\n0.116638 0.250000 0.415789 P\n0.260646 0.465654 0.339867 O\n0.209659 0.750000 0.607899 O\n0.293886 0.750000 0.115156 O\n0.219682 0.040482 0.832255 O\n0.219682 0.459518 0.832255 O\n0.333794 0.250000 0.064250 O\n0.666206 0.750000 0.935751 O\n0.790341 0.250000 0.392102 O\n0.780318 0.959518 0.167746 O\n0.706114 0.250000 0.884844 O\n0.260646 0.034346 0.339867 O\n0.739353 0.534346 0.660133 O\n0.739353 0.965654 0.660133 O\n0.815510 0.750000 0.428469 O\n0.780318 0.540482 0.167746 O\n0.184490 0.250000 0.571532 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Fe-Mn-O-P",
"density": 3.929792220167712,
"density_atomic": 0.09443458867237116,
"volume": 254.14416833290775,
"volume_molar": 6.377049812641271,
"formula_full": "Mn2 Fe2 P4 O16",
"formula_reduced": "MnFe(PO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 11
},
{
"id": "jvasp-55459",
"created_at": "2022-09-04T14:38:16.268982Z",
"updated_at": "2022-09-04T14:38:16.269006Z",
"structure_string": "Nd8 Mn2 Se12 O2\n1.0\n4.791573 -8.299247 0.000000\n4.791573 8.299247 -0.000000\n-0.000000 -0.000000 6.893511\nNd Mn Se O\n8 2 12 2\ndirect\n0.333333 0.666667 0.294615 Nd\n0.666667 0.333333 0.794614 Nd\n0.801797 0.198203 0.342424 Nd\n0.603595 0.801797 0.842424 Nd\n0.198203 0.396405 0.842424 Nd\n0.801797 0.603595 0.342424 Nd\n0.396405 0.198203 0.342424 Nd\n0.198203 0.801797 0.842424 Nd\n0.000000 0.000000 0.494655 Mn\n0.000000 0.000000 -0.005345 Mn\n0.115669 0.884330 0.236395 Se\n0.231340 0.115670 0.736395 Se\n0.884330 0.768659 0.736395 Se\n0.115670 0.231340 0.236395 Se\n0.768659 0.884330 0.236395 Se\n0.884330 0.115669 0.736395 Se\n0.529102 0.058205 0.052097 Se\n0.058205 0.529102 0.552097 Se\n0.470898 0.529102 0.552097 Se\n0.941795 0.470898 0.052097 Se\n0.470898 0.941795 0.552097 Se\n0.529102 0.470898 0.052097 Se\n0.333333 0.666667 0.959822 O\n0.666667 0.333333 0.459822 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Mn-Nd-O-Se",
"density": 6.79446344105834,
"density_atomic": 0.04377478018308827,
"volume": 548.2608913081884,
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"formula_full": "Nd8 Mn2 Se12 O2",
"formula_reduced": "Nd4MnSe6O",
"formula_anonymous": "ABC4D6",
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"spacegroup": 186
},
{
"id": "jvasp-14217",
"created_at": "2022-09-04T14:38:15.604135Z",
"updated_at": "2022-09-04T14:38:15.604161Z",
"structure_string": "Li4 Ga4 Cl16\n1.0\n0.000000 6.997683 0.023991\n6.326043 0.000000 0.000000\n0.000000 -0.634545 -12.764152\nLi Ga Cl\n4 4 16\ndirect\n0.852963 0.512588 0.132695 Li\n0.147037 0.012588 0.367305 Li\n0.147037 0.487412 0.867305 Li\n0.852963 0.987412 0.632695 Li\n0.301197 0.179690 0.600457 Ga\n0.698803 0.679690 0.899543 Ga\n0.698803 0.820309 0.399543 Ga\n0.301197 0.320310 0.100457 Ga\n0.428685 0.813423 0.306204 Cl\n0.571315 0.313423 0.193796 Cl\n0.065990 0.325136 0.687173 Cl\n0.934011 0.825136 0.812827 Cl\n0.934010 0.674863 0.312827 Cl\n0.065989 0.174863 0.187173 Cl\n0.187381 0.856337 0.566592 Cl\n0.312058 0.324692 0.444936 Cl\n0.812620 0.143662 0.433408 Cl\n0.187380 0.643662 0.066592 Cl\n0.428685 0.686576 0.806204 Cl\n0.687942 0.824692 0.055064 Cl\n0.687942 0.675307 0.555064 Cl\n0.312059 0.175308 0.944936 Cl\n0.812620 0.356338 0.933408 Cl\n0.571316 0.186577 0.693796 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-Ga-Li",
"density": 2.568670980281704,
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"volume": 564.9426273733429,
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"formula_full": "Li4 Ga4 Cl16",
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"spacegroup": 14
},
{
"id": "jvasp-43418",
"created_at": "2022-09-04T14:38:10.926103Z",
"updated_at": "2022-09-04T14:38:10.926127Z",
"structure_string": "K16 O8\n1.0\n6.363450 -0.000000 0.000000\n0.000000 6.575013 0.000000\n0.000000 0.000000 12.773143\nK O\n16 8\ndirect\n0.999459 0.261123 0.020874 K\n0.000541 0.738876 0.979125 K\n0.500541 0.761123 0.979125 K\n0.143729 0.119511 0.795893 K\n0.643729 0.380489 0.795893 K\n0.643729 0.880489 0.704107 K\n0.000541 0.238877 0.520874 K\n0.500541 0.261123 0.520874 K\n0.143729 0.619511 0.704107 K\n0.999459 0.761123 0.479126 K\n0.856271 0.380489 0.295893 K\n0.356271 0.119511 0.295893 K\n0.356271 0.619511 0.204107 K\n0.856271 0.880489 0.204107 K\n0.499459 0.238877 0.020874 K\n0.499459 0.738876 0.479126 K\n0.264781 0.471169 0.885066 O\n0.235219 0.971168 0.114934 O\n0.735219 0.528831 0.114934 O\n0.735219 0.028831 0.385066 O\n0.235219 0.471169 0.385066 O\n0.264781 0.971168 0.614934 O\n0.764781 0.528831 0.614934 O\n0.764781 0.028831 0.885066 O\n",
"nsites": 24,
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"elements": [
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"density_atomic": 0.04490805186378686,
"volume": 534.425320269865,
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"formula_full": "K16 O8",
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},
{
"id": "jvasp-7070",
"created_at": "2022-09-04T14:38:15.652405Z",
"updated_at": "2022-09-04T14:38:15.652437Z",
"structure_string": "V4 Bi4 O16\n1.0\n7.302100 0.000000 -0.071795\n0.000000 11.692698 0.000000\n-3.614987 0.000000 3.686856\nV Bi O\n4 4 16\ndirect\n0.000000 0.125002 0.250000 V\n0.000000 0.874999 0.750001 V\n0.500000 0.625002 0.250000 V\n0.500000 0.374999 0.750000 V\n0.000000 0.625009 0.250000 Bi\n0.000000 0.374991 0.750001 Bi\n0.500000 0.125009 0.250000 Bi\n0.500000 0.874991 0.750000 Bi\n0.750193 0.045782 0.859949 O\n0.249806 0.954218 0.140051 O\n0.749806 0.545782 0.640051 O\n0.250193 0.454218 0.359949 O\n0.250193 0.545782 0.859949 O\n0.749806 0.454218 0.140050 O\n0.359736 0.295780 0.859561 O\n0.859736 0.795780 0.859560 O\n0.640263 0.295780 0.640439 O\n0.359736 0.704220 0.359560 O\n0.750193 0.954218 0.359948 O\n0.140264 0.204220 0.140440 O\n0.140264 0.795780 0.640440 O\n0.859736 0.204220 0.359559 O\n0.640263 0.704220 0.140439 O\n0.249806 0.045782 0.640051 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Bi-O-V",
"density": 6.9013587042797715,
"density_atomic": 0.07698385598913295,
"volume": 311.7536747365298,
"volume_molar": 7.822602132127659,
"formula_full": "V4 Bi4 O16",
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"formula_anonymous": "ABC4",
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"spacegroup": 88
},
{
"id": "jvasp-45235",
"created_at": "2022-09-04T14:38:10.144236Z",
"updated_at": "2022-09-04T14:38:10.144263Z",
"structure_string": "Li7 Cr5 O12\n1.0\n2.490447 -4.314511 -0.014017\n2.490113 4.313388 0.007008\n-0.812980 1.408426 9.561400\nLi Cr O\n7 5 12\ndirect\n0.994277 0.499906 0.010573 Li\n0.345965 0.174940 0.010419 Li\n0.153942 0.824889 0.489567 Li\n0.505628 0.499906 0.489426 Li\n0.828976 0.174941 0.489580 Li\n0.670947 0.824889 0.010433 Li\n0.749934 0.499868 0.250000 Li\n0.416582 0.833168 0.250000 Cr\n0.583112 0.166226 0.750000 Cr\n0.917050 0.834101 0.750000 Cr\n0.083308 0.166619 0.250000 Cr\n0.250081 0.500163 0.750000 Cr\n0.548681 0.836754 0.636054 O\n0.212089 0.163577 0.636053 O\n0.432860 0.145036 0.363698 O\n0.142956 0.499900 0.364076 O\n0.712175 0.145036 0.136301 O\n0.951486 0.163577 0.863946 O\n0.356943 0.499901 0.135924 O\n0.624587 0.500161 0.865966 O\n0.067041 0.854766 0.136301 O\n0.288072 0.836754 0.863946 O\n0.875574 0.500161 0.634033 O\n0.787725 0.854766 0.363699 O\n",
"nsites": 24,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 4.047982894471768,
"density_atomic": 0.11688113240944868,
"volume": 205.33681959826595,
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"formula_full": "Li7 Cr5 O12",
"formula_reduced": "Li7Cr5O12",
"formula_anonymous": "A5B7C12",
"energy_above_hull": 2.974358708333333,
"spacegroup": 12
},
{
"id": "jvasp-45244",
"created_at": "2022-09-04T14:38:06.297304Z",
"updated_at": "2022-09-04T14:38:06.297333Z",
"structure_string": "Li7 Mn5 O12\n1.0\n4.973055 0.141711 -0.099452\n2.298305 4.412386 0.099452\n-0.633622 1.011683 9.402109\nLi Mn O\n7 5 12\ndirect\n0.255123 0.255121 0.750000 Li\n0.170820 0.658210 0.510767 Li\n0.325065 0.846370 0.989404 Li\n0.658211 0.170818 0.989233 Li\n0.846372 0.325063 0.510597 Li\n0.744127 0.744126 0.250000 Li\n0.922828 0.922826 0.750000 Li\n0.416411 0.416410 0.250000 Mn\n0.510689 0.002753 0.508217 Mn\n0.579496 0.579494 0.750000 Mn\n0.072291 0.072290 0.250000 Mn\n0.002755 0.510688 0.991783 Mn\n0.771996 0.055051 0.370188 O\n0.940609 0.248573 0.872730 O\n0.248575 0.940608 0.627270 O\n0.154268 0.339946 0.373766 O\n0.339946 0.154268 0.126234 O\n0.299119 0.547321 0.871492 O\n0.547323 0.299118 0.628508 O\n0.427982 0.720907 0.360919 O\n0.720908 0.427981 0.139081 O\n0.648966 0.841094 0.880941 O\n0.841096 0.648964 0.619059 O\n0.055052 0.771995 0.129812 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.230954037635188,
"density_atomic": 0.11867673042708622,
"volume": 202.2300404942935,
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"formula_full": "Li7 Mn5 O12",
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"formula_anonymous": "A5B7C12",
"energy_above_hull": 2.8363507586206897,
"spacegroup": 5
},
{
"id": "jvasp-4204",
"created_at": "2022-09-04T14:38:17.227380Z",
"updated_at": "2022-09-04T14:38:17.227397Z",
"structure_string": "Pd8 Br16\n1.0\n3.963941 0.000000 0.000000\n0.000000 6.642314 0.033801\n0.000000 1.323632 25.079975\nPd Br\n8 16\ndirect\n0.750000 0.624999 0.875000 Pd\n0.250000 0.375000 0.125000 Pd\n0.750000 0.625000 0.375000 Pd\n0.750000 0.125000 0.875000 Pd\n0.250000 0.874999 0.625000 Pd\n0.250000 0.874999 0.125000 Pd\n0.750000 0.125000 0.375000 Pd\n0.250000 0.375000 0.625000 Pd\n0.570052 0.360511 0.941952 Br\n0.070052 0.639488 0.558048 Br\n0.429948 0.639489 0.058048 Br\n0.929948 0.360511 0.441952 Br\n0.570052 0.389488 0.808048 Br\n0.429948 0.139489 0.558048 Br\n0.929948 0.860510 0.941952 Br\n0.929948 0.889488 0.808048 Br\n0.429948 0.110511 0.691952 Br\n0.070052 0.110511 0.191952 Br\n0.570052 0.889488 0.308048 Br\n0.929948 0.389489 0.308048 Br\n0.429948 0.610511 0.191952 Br\n0.070052 0.610511 0.691952 Br\n0.070052 0.139489 0.058048 Br\n0.570052 0.860510 0.441952 Br\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Br-Pd",
"density": 5.3571743804879315,
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"volume": 660.1718939490933,
"volume_molar": 16.565200296488467,
"formula_full": "Pd8 Br16",
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"formula_anonymous": "AB2",
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"spacegroup": 15
},
{
"id": "jvasp-49218",
"created_at": "2022-09-04T14:38:05.848710Z",
"updated_at": "2022-09-04T14:38:05.848739Z",
"structure_string": "K6 B6 S12\n1.0\n8.755984 -0.072915 -3.482747\n-5.111345 7.109622 -3.482747\n-0.037766 -0.072915 9.423128\nK B S\n6 6 12\ndirect\n0.700775 0.799223 0.249999 K\n0.799222 0.249999 0.700775 K\n0.299223 0.200775 0.749999 K\n0.749999 0.299223 0.200775 K\n0.200775 0.749999 0.299223 K\n0.249999 0.700775 0.799223 K\n0.865299 0.749999 0.634698 B\n0.749998 0.634698 0.865299 B\n0.634698 0.865299 0.749999 B\n0.134699 0.250000 0.365300 B\n0.365300 0.134699 0.249999 B\n0.249999 0.365300 0.134699 B\n0.249999 0.130458 0.369541 S\n0.978860 0.749999 0.521136 S\n0.749998 0.521137 0.978861 S\n0.521136 0.978861 0.749999 S\n0.021137 0.250000 0.478862 S\n0.249999 0.478862 0.021137 S\n0.478861 0.021138 0.249999 S\n0.749998 0.869541 0.630457 S\n0.869540 0.630457 0.749998 S\n0.369541 0.250000 0.130458 S\n0.130458 0.369541 0.250000 S\n0.630456 0.749999 0.869540 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"B",
"S"
],
"chemical_system": "B-K-S",
"density": 1.9636113109632851,
"density_atomic": 0.041477433539615034,
"volume": 578.6278935768202,
"volume_molar": 14.519077594924628,
"formula_full": "K6 B6 S12",
"formula_reduced": "KBS2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.5876376458333334,
"spacegroup": 167
}
]
}