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{
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"results": [
{
"id": "jvasp-11793",
"created_at": "2022-09-04T14:37:04.205931Z",
"updated_at": "2022-09-04T14:37:04.205962Z",
"structure_string": "K4 Mn4 O6\n1.0\n0.000000 6.013595 -0.001336\n6.418357 0.000000 0.000000\n0.000000 -2.733185 -5.856814\nK Mn O\n4 4 6\ndirect\n0.816592 0.361418 0.072760 K\n0.816592 0.138582 0.572760 K\n0.183408 0.638582 0.927240 K\n0.183408 0.861418 0.427240 K\n0.331222 0.119552 0.071595 Mn\n0.331222 0.380448 0.571594 Mn\n0.668778 0.880448 0.928405 Mn\n0.668778 0.619553 0.428406 Mn\n0.000000 0.500000 0.500000 O\n0.588406 0.627488 0.713994 O\n0.411595 0.127488 0.786006 O\n0.411594 0.372512 0.286006 O\n0.000000 0.000000 0.000000 O\n0.588405 0.872512 0.213994 O\n",
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{
"id": "jvasp-29327",
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"updated_at": "2022-09-04T14:37:04.259649Z",
"structure_string": "Ti4 Tl16 Se16\n1.0\n8.503971 0.000000 0.000000\n0.000000 8.374029 -2.029812\n0.000000 -0.041417 15.833034\nTi Tl Se\n4 16 16\ndirect\n0.388127 0.207825 0.877340 Ti\n0.611873 0.792175 0.122660 Ti\n0.111873 0.207825 0.377340 Ti\n0.888126 0.792175 0.622660 Ti\n-0.001980 0.968599 0.873941 Tl\n0.498020 0.031400 0.626058 Tl\n0.001980 0.031400 0.126059 Tl\n0.501979 0.968600 0.373941 Tl\n0.177354 0.598329 0.889408 Tl\n0.677354 0.401670 0.610592 Tl\n0.707904 0.390352 0.360361 Tl\n0.322646 0.598329 0.389408 Tl\n0.606171 0.807768 0.870852 Tl\n0.106171 0.192232 0.629148 Tl\n0.393829 0.192232 0.129148 Tl\n0.893829 0.807768 0.370852 Tl\n0.792096 0.390352 0.860360 Tl\n0.292096 0.609648 0.639639 Tl\n0.207904 0.609648 0.139639 Tl\n0.822646 0.401671 0.110592 Tl\n0.324960 0.950518 0.784791 Se\n0.824960 0.049481 0.715209 Se\n0.553469 0.605024 0.208863 Se\n0.053469 0.394976 0.291137 Se\n0.446531 0.394975 0.791137 Se\n0.946531 0.605024 0.708863 Se\n0.836895 0.703636 0.033278 Se\n0.385055 0.823495 0.036875 Se\n0.163105 0.296364 0.966722 Se\n0.663105 0.703636 0.533277 Se\n0.885055 0.176505 0.463125 Se\n0.614945 0.176505 0.963125 Se\n0.114945 0.823495 0.536875 Se\n0.175040 0.950518 0.284791 Se\n0.336895 0.296364 0.466722 Se\n0.675040 0.049482 0.215209 Se\n",
"nsites": 36,
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"elements": [
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"Tl",
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],
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"density_atomic": 0.03194902321538017,
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"volume_molar": 18.849217140075066,
"formula_full": "Ti4 Tl16 Se16",
"formula_reduced": "Ti(TlSe)4",
"formula_anonymous": "AB4C4",
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"spacegroup": 14
},
{
"id": "jvasp-30288",
"created_at": "2022-09-04T14:37:04.219967Z",
"updated_at": "2022-09-04T14:37:04.219988Z",
"structure_string": "Mn2 F8\n1.0\n5.244455 0.000000 -0.078832\n0.000000 4.738090 0.000000\n-2.250974 0.000000 4.651060\nMn F\n2 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.116307 0.316633 0.860082 F\n0.116307 0.183367 0.360082 F\n0.339421 0.643046 0.624382 F\n0.339420 0.856954 0.124382 F\n0.660582 0.143046 0.875619 F\n0.660581 0.356954 0.375619 F\n0.883695 0.816633 0.639919 F\n0.883695 0.683367 0.139919 F\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.08715962234284269,
"volume": 114.73202534844592,
"volume_molar": 6.909324063282294,
"formula_full": "Mn2 F8",
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{
"id": "jvasp-51892",
"created_at": "2022-09-04T14:37:04.768822Z",
"updated_at": "2022-09-04T14:37:04.768846Z",
"structure_string": "Tb4 Mn2 Ni2 O12\n1.0\n0.000000 5.226265 -0.008477\n5.646660 0.000000 0.000000\n0.000000 -5.166352 -7.405094\nTb Mn Ni O\n4 2 2 12\ndirect\n0.770596 0.576666 0.250199 Tb\n0.770596 0.923334 0.750199 Tb\n0.229404 0.076666 0.249801 Tb\n0.229403 0.423334 0.749801 Tb\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n-0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.354458 0.030310 0.752231 O\n0.150388 0.185195 0.950593 O\n0.736888 0.203778 0.551411 O\n0.150388 0.314805 0.450593 O\n0.354458 0.469690 0.252231 O\n0.645542 0.969690 0.247769 O\n0.645542 0.530310 0.747769 O\n0.263111 0.796222 0.448589 O\n0.849611 0.685195 0.549406 O\n0.263111 0.703779 0.948588 O\n0.736888 0.296222 0.051412 O\n0.849611 0.814805 0.049407 O\n",
"nsites": 20,
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],
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"density": 8.007170363695478,
"density_atomic": 0.09141662252089984,
"volume": 218.7785924318913,
"volume_molar": 6.5875773944976,
"formula_full": "Tb4 Mn2 Ni2 O12",
"formula_reduced": "Tb2MnNiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-50278",
"created_at": "2022-09-04T14:37:05.099085Z",
"updated_at": "2022-09-04T14:37:05.099103Z",
"structure_string": "Na4 Be4 O6\n1.0\n0.000000 4.974246 0.011575\n6.843437 0.000000 0.000000\n0.000000 -1.861569 -5.486768\nNa Be O\n4 4 6\ndirect\n0.251418 0.367178 0.888765 Na\n0.748583 0.867179 0.611235 Na\n0.251418 0.132822 0.388764 Na\n0.748583 0.632822 0.111235 Na\n0.298672 0.521580 0.490993 Be\n0.298672 0.978420 0.990994 Be\n0.701328 0.021580 0.009006 Be\n0.701328 0.478420 0.509006 Be\n-0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.419402 0.054864 0.787409 O\n0.580599 0.554865 0.712591 O\n0.419402 0.445136 0.287409 O\n0.580599 0.945136 0.212590 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 1.9931048817232804,
"density_atomic": 0.0750158301843405,
"volume": 186.62727541103035,
"volume_molar": 8.027826587003654,
"formula_full": "Na4 Be4 O6",
"formula_reduced": "Na2Be2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.2264001,
"spacegroup": 14
},
{
"id": "jvasp-19103",
"created_at": "2022-09-04T14:37:05.304838Z",
"updated_at": "2022-09-04T14:37:05.304855Z",
"structure_string": "Ca8 Si4 O16\n1.0\n0.000000 5.541381 -0.021710\n6.780353 0.000000 0.000000\n0.000000 -4.761668 -9.268723\nCa Si O\n8 4 16\ndirect\n0.484536 0.502097 0.202322 Ca\n0.515463 0.002097 0.297678 Ca\n0.515463 0.497903 0.797678 Ca\n0.484536 0.997902 0.702321 Ca\n0.206527 0.156201 0.931509 Ca\n0.793472 0.656201 0.568490 Ca\n0.793472 0.843799 0.068491 Ca\n0.206527 0.343799 0.431509 Ca\n0.149373 0.781669 0.418159 Si\n0.850626 0.281669 0.081841 Si\n0.850626 0.218331 0.581841 Si\n0.149373 0.718330 0.918159 Si\n0.774582 0.514402 0.057579 O\n0.225417 0.014402 0.442420 O\n0.826623 0.751254 0.305182 O\n0.173376 0.251255 0.194817 O\n0.173376 0.248745 0.694817 O\n0.826623 0.748745 0.805182 O\n0.350659 0.666720 0.362944 O\n0.777721 0.330604 0.426519 O\n0.649340 0.333279 0.637055 O\n0.350659 0.833279 0.862944 O\n0.222278 0.669396 0.573480 O\n0.777721 0.169396 0.926519 O\n0.774582 0.985597 0.557579 O\n0.222278 0.830604 0.073480 O\n0.649340 0.166721 0.137056 O\n0.225417 0.485598 0.942420 O\n",
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"elements": [
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],
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"density_atomic": 0.08024067659364681,
"volume": 348.9501981868501,
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"formula_full": "Ca8 Si4 O16",
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"spacegroup": 14
},
{
"id": "jvasp-58180",
"created_at": "2022-09-04T14:37:05.378375Z",
"updated_at": "2022-09-04T14:37:05.378407Z",
"structure_string": "Zn4 Co2 Ir2 O12\n1.0\n0.000000 5.105404 0.011847\n5.126065 0.000000 0.000000\n0.000000 -5.087490 -7.544217\nZn Co Ir O\n4 2 2 12\ndirect\n0.241795 0.032555 0.249758 Zn\n0.758204 0.532555 0.250241 Zn\n0.241795 0.467446 0.749759 Zn\n0.758204 0.967446 0.750242 Zn\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Ir\n0.499999 0.000000 -0.000000 Ir\n0.766287 0.183992 0.936326 O\n0.617797 0.671319 0.936349 O\n0.233712 0.683993 0.563674 O\n0.869693 0.915491 0.254276 O\n0.130306 0.084510 0.745724 O\n0.233712 0.816009 0.063674 O\n0.382202 0.328682 0.063651 O\n0.617797 0.828683 0.436348 O\n0.382202 0.171318 0.563652 O\n0.869693 0.584510 0.754277 O\n0.766287 0.316008 0.436326 O\n0.130306 0.415491 0.245723 O\n",
"nsites": 20,
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],
"chemical_system": "Co-Ir-O-Zn",
"density": 8.052422540743894,
"density_atomic": 0.10145693326116477,
"volume": 197.12797693694444,
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"formula_full": "Zn4 Co2 Ir2 O12",
"formula_reduced": "Zn2CoIrO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-33064",
"created_at": "2022-09-04T14:37:05.281564Z",
"updated_at": "2022-09-04T14:37:05.281591Z",
"structure_string": "Si2 H12 N4 F8\n1.0\n4.968381 0.000000 -0.533674\n0.000000 7.159268 0.000000\n-0.349797 0.000000 6.546509\nSi H N F\n2 12 4 8\ndirect\n-0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.229830 0.830011 0.310025 H\n0.770170 0.169990 0.689976 H\n0.229829 0.669990 0.810025 H\n0.208677 0.060415 0.357381 H\n0.791323 0.560415 0.142620 H\n0.770170 0.330011 0.189976 H\n0.208677 0.439585 0.857381 H\n0.443516 0.980690 0.223293 H\n0.556484 0.480690 0.276707 H\n0.556484 0.019310 0.776707 H\n0.443515 0.519311 0.723293 H\n0.791322 0.939585 0.642620 H\n0.246967 0.962117 0.250268 N\n0.753033 0.462117 0.249733 N\n0.246966 0.537884 0.750268 N\n0.753032 0.037884 0.749733 N\n0.243854 0.571122 0.358610 F\n0.113921 0.274797 0.497534 F\n0.886079 0.774798 0.002466 F\n0.886079 0.725203 0.502466 F\n0.113920 0.225203 0.997534 F\n0.756145 0.428878 0.641391 F\n0.243854 0.928878 0.858610 F\n0.756145 0.071122 0.141391 F\n",
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"N",
"F"
],
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"density_atomic": 0.11230002220408981,
"volume": 231.52266125779195,
"volume_molar": 5.362546366247008,
"formula_full": "Si2 H12 N4 F8",
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{
"id": "jvasp-85209",
"created_at": "2022-09-04T14:37:05.436784Z",
"updated_at": "2022-09-04T14:37:05.436801Z",
"structure_string": "Li4 La4 O8\n1.0\n5.730189 0.000000 -1.242031\n0.000000 6.218682 0.000000\n0.033747 0.000000 5.887047\nLi La O\n4 4 8\ndirect\n0.665213 0.357181 0.690251 Li\n0.334788 0.857180 0.809750 Li\n0.334788 0.642819 0.309749 Li\n0.665212 0.142819 0.190251 Li\n0.201679 0.429190 0.801785 La\n0.798322 0.929190 0.698216 La\n0.798322 0.570809 0.198216 La\n0.201678 0.070810 0.301784 La\n0.906877 0.238446 0.985895 O\n0.093124 0.738445 0.514106 O\n0.093124 0.761554 0.014106 O\n0.906876 0.261554 0.485895 O\n0.425648 0.371491 0.204925 O\n0.574353 0.871491 0.295075 O\n0.574353 0.628508 0.795075 O\n0.425648 0.128508 0.704926 O\n",
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],
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"volume": 210.0410016709501,
"volume_molar": 7.905602983961605,
"formula_full": "Li4 La4 O8",
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"spacegroup": 14
},
{
"id": "jvasp-10683",
"created_at": "2022-09-04T14:37:11.623275Z",
"updated_at": "2022-09-04T14:37:11.623311Z",
"structure_string": "Rb8 Sb8\n1.0\n0.000000 7.391770 0.021817\n7.200816 0.000000 0.000000\n0.000000 -5.674561 -12.640012\nRb Sb\n8 8\ndirect\n0.740423 0.829861 0.530825 Rb\n0.259577 0.329861 0.969175 Rb\n0.259577 0.170140 0.469175 Rb\n0.740423 0.670140 0.030825 Rb\n0.283044 0.596597 0.667077 Rb\n0.716955 0.096597 0.832923 Rb\n0.716955 0.403404 0.332923 Rb\n0.283044 0.903404 0.167077 Rb\n0.175457 0.829108 0.874091 Sb\n0.824543 0.329108 0.625908 Sb\n0.824543 0.170892 0.125909 Sb\n0.175457 0.670892 0.374091 Sb\n0.174262 0.096021 0.714731 Sb\n0.825738 0.596021 0.785268 Sb\n0.825738 0.903980 0.285269 Sb\n0.174262 0.403979 0.214731 Sb\n",
"nsites": 16,
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{
"id": "jvasp-29503",
"created_at": "2022-09-04T14:37:05.395036Z",
"updated_at": "2022-09-04T14:37:05.395062Z",
"structure_string": "Tc4 S4 O24 F4\n1.0\n6.841974 0.000000 -0.925321\n0.000000 7.986451 0.000000\n-0.044181 0.000000 8.933835\nTc S O F\n4 4 24 4\ndirect\n0.736285 0.344509 0.158067 Tc\n0.736285 0.155491 0.658067 Tc\n0.263714 0.655491 0.841932 Tc\n0.263714 0.844509 0.341933 Tc\n0.903858 0.767120 0.563244 S\n0.096141 0.232879 0.436756 S\n0.903858 0.732879 0.063244 S\n0.096142 0.267121 0.936756 S\n0.752431 0.134572 0.172260 O\n0.162090 0.114130 0.331580 O\n0.563088 0.399472 0.264018 O\n0.036075 0.341003 0.071168 O\n0.964276 0.360039 0.364052 O\n0.035724 0.639961 0.635948 O\n0.436912 0.600528 0.735981 O\n0.247569 0.865427 0.827740 O\n0.837910 0.885870 0.668419 O\n0.162090 0.385870 0.831580 O\n0.837909 0.614130 0.168419 O\n0.752431 0.365427 0.672259 O\n0.637529 0.379963 0.977262 O\n0.963925 0.658997 0.928831 O\n0.362471 0.879963 0.522737 O\n0.362471 0.620037 0.022737 O\n0.436912 0.899472 0.235981 O\n0.963925 0.841003 0.428832 O\n0.964276 0.139961 0.864051 O\n0.036075 0.158997 0.571168 O\n0.637529 0.120037 0.477262 O\n0.035724 0.860039 0.135948 O\n0.563088 0.100528 0.764018 O\n0.247569 0.634572 0.327740 O\n0.283763 0.334273 0.500115 F\n0.283763 0.165727 1.000115 F\n0.716237 0.665727 0.499884 F\n0.716237 0.834273 -0.000116 F\n",
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"volume": 487.84585184046495,
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"formula_full": "Tc4 S4 O24 F4",
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"spacegroup": 14
},
{
"id": "jvasp-19105",
"created_at": "2022-09-04T14:37:05.454282Z",
"updated_at": "2022-09-04T14:37:05.454301Z",
"structure_string": "Na8 S8 O12\n1.0\n0.000000 6.389435 -0.028187\n8.096402 0.000000 0.000000\n0.000000 -1.041279 -8.429366\nNa S O\n8 8 12\ndirect\n0.876802 0.194544 0.452385 Na\n0.623197 0.694544 0.547617 Na\n0.296979 0.626054 0.083738 Na\n0.376802 0.305455 0.452384 Na\n0.796979 0.873946 0.083738 Na\n0.703020 0.373946 0.916263 Na\n0.203021 0.126054 0.916263 Na\n0.123197 0.805455 0.547616 Na\n0.700276 0.046727 0.733379 S\n0.528602 0.107393 0.209632 S\n0.471397 0.892606 0.790369 S\n0.971397 0.607393 0.790369 S\n0.299723 0.953272 0.266622 S\n0.200276 0.453272 0.733379 S\n0.799723 0.546727 0.266622 S\n0.028602 0.392607 0.209632 S\n0.163199 0.914255 0.116649 O\n0.663198 0.585744 0.116649 O\n0.820622 0.961802 0.617917 O\n0.320623 0.538198 0.617917 O\n0.179377 0.038198 0.382084 O\n0.389021 0.797224 0.336663 O\n0.679377 0.461802 0.382084 O\n0.110979 0.297224 0.663338 O\n0.610979 0.202776 0.663338 O\n0.836801 0.085744 0.883352 O\n0.336801 0.414256 0.883352 O\n0.889020 0.702776 0.336663 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"S",
"O"
],
"chemical_system": "Na-O-S",
"density": 2.4070004934811022,
"density_atomic": 0.06417590399250948,
"volume": 436.3008272274298,
"volume_molar": 9.383803554528651,
"formula_full": "Na8 S8 O12",
"formula_reduced": "Na2S2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.3468526428571428,
"spacegroup": 14
}
]
}