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{
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"results": [
{
"id": "jvasp-30159",
"created_at": "2022-09-04T14:36:50.405576Z",
"updated_at": "2022-09-04T14:36:50.405608Z",
"structure_string": "Mn2 P4 H16 O20\n1.0\n5.273410 0.000000 -0.341566\n0.000000 10.255596 0.000000\n0.132836 0.000000 7.174987\nMn P H O\n2 4 16 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.255999 0.716237 0.161253 P\n0.755999 0.783763 0.661253 P\n0.744002 0.283763 0.838746 P\n0.244002 0.216237 0.338747 P\n0.152562 0.106234 0.599202 H\n0.847439 0.893766 0.400798 H\n0.347439 0.606235 0.900799 H\n0.173836 0.450529 0.779606 H\n0.673836 0.049471 0.279606 H\n0.826164 0.549471 0.220394 H\n0.326165 0.950529 0.720394 H\n0.652561 0.393766 0.099201 H\n0.116518 0.274090 0.989663 H\n0.383483 0.774090 0.510338 H\n0.883483 0.725910 0.010337 H\n0.059113 0.576314 0.677099 H\n0.559113 0.923687 0.177099 H\n0.940887 0.423687 0.322900 H\n0.440888 0.076313 0.822901 H\n0.616517 0.225910 0.489662 H\n0.529976 0.172962 0.382964 O\n0.426914 0.643022 0.021672 O\n0.926914 0.856979 0.521672 O\n0.274389 0.034113 0.780458 O\n0.073086 0.143022 0.478327 O\n0.029977 0.327038 0.882964 O\n0.774388 0.465887 0.280457 O\n0.573087 0.356979 0.978327 O\n0.470024 0.827039 0.617036 O\n0.834568 0.831362 0.856730 O\n0.165432 0.168638 0.143270 O\n0.665433 0.331362 0.643270 O\n0.334568 0.668639 0.356730 O\n0.226197 0.363863 0.363335 O\n0.726197 0.136138 0.863335 O\n0.773804 0.636138 0.636665 O\n0.273804 0.863863 0.136665 O\n0.725612 0.965887 0.219541 O\n0.970024 0.672962 0.117036 O\n0.225612 0.534114 0.719542 O\n",
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],
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"volume_molar": 5.570518880473584,
"formula_full": "Mn2 P4 H16 O20",
"formula_reduced": "MnP2(H4O5)2",
"formula_anonymous": "AB2C8D10",
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},
{
"id": "jvasp-33069",
"created_at": "2022-09-04T14:37:00.856163Z",
"updated_at": "2022-09-04T14:37:00.856185Z",
"structure_string": "Sb4 H12 O4 F24\n1.0\n-5.045475 5.045475 5.045475\n5.045475 -5.045475 5.045475\n5.045475 5.045475 -5.045475\nSb H O F\n4 12 4 24\ndirect\n0.500000 0.000000 0.003780 Sb\n0.000000 0.003780 0.500000 Sb\n0.003780 0.500000 0.000000 Sb\n0.496220 0.496220 0.496220 Sb\n0.001699 0.973160 0.872234 H\n0.973160 0.872234 0.001699 H\n0.627765 0.600926 0.129464 H\n0.498300 0.370535 0.971462 H\n0.526838 0.528537 0.899073 H\n0.872234 0.001699 0.973160 H\n0.899073 0.526838 0.528537 H\n0.129464 0.627765 0.600926 H\n0.528537 0.899073 0.526838 H\n0.600926 0.129464 0.627765 H\n0.370535 0.971462 0.498300 H\n0.971462 0.498300 0.370535 H\n0.500000 0.000000 0.521430 O\n0.000000 0.521430 0.500000 O\n0.521430 0.500000 0.000000 O\n0.978569 0.978569 0.978569 O\n0.459675 0.161914 0.906198 F\n0.702238 0.040324 0.946522 F\n0.161914 0.906198 0.459675 F\n0.040324 0.946522 0.702238 F\n0.553476 0.593801 0.755715 F\n0.946522 0.702238 0.040324 F\n0.744284 0.338086 0.797761 F\n0.906198 0.459675 0.161914 F\n0.338086 0.797761 0.744284 F\n0.797761 0.744284 0.338086 F\n0.417574 0.250979 0.461893 F\n0.544319 0.833404 0.082426 F\n0.461893 0.417574 0.250979 F\n0.082426 0.544319 0.833404 F\n0.249021 0.666594 0.210912 F\n0.038106 0.289087 0.955679 F\n0.210912 0.249021 0.666594 F\n0.955679 0.038106 0.289087 F\n0.833404 0.082426 0.544319 F\n0.289087 0.955679 0.038106 F\n0.755715 0.553476 0.593801 F\n0.666594 0.210912 0.249021 F\n0.250979 0.461893 0.417574 F\n0.593801 0.755715 0.553476 F\n",
"nsites": 44,
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"H",
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],
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"density_atomic": 0.08564194251360233,
"volume": 513.766954702266,
"volume_molar": 7.0317657251217955,
"formula_full": "Sb4 H12 O4 F24",
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"formula_anonymous": "ABC3D6",
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"spacegroup": 199
},
{
"id": "jvasp-30157",
"created_at": "2022-09-04T14:36:49.512165Z",
"updated_at": "2022-09-04T14:36:49.512191Z",
"structure_string": "Fe4 H24 S4 O24\n1.0\n6.790771 0.000000 -1.705466\n0.000000 7.735725 0.000000\n0.080695 0.000000 8.928452\nFe H S O\n4 24 4 24\ndirect\n0.837618 0.363130 0.518097 Fe\n0.162381 0.863131 0.981903 Fe\n0.162381 0.636870 0.481903 Fe\n0.837619 0.136870 0.018097 Fe\n0.232840 0.511162 0.984057 H\n0.232840 0.988839 0.484057 H\n0.767159 0.488839 0.015942 H\n0.855038 0.087770 0.374468 H\n0.144961 0.587770 0.125531 H\n0.144961 0.912231 0.625531 H\n0.855038 0.412230 0.874468 H\n0.376668 0.814657 0.252696 H\n0.623331 0.314656 0.247303 H\n0.623331 0.185344 0.747303 H\n0.376668 0.685344 0.752696 H\n0.767159 0.011162 0.515942 H\n0.686138 0.512980 0.244681 H\n0.686138 0.987021 0.744680 H\n0.313861 0.487021 0.755319 H\n0.517856 0.061829 0.131227 H\n0.482144 0.561829 0.368773 H\n0.482143 0.938171 0.868773 H\n0.517856 0.438171 0.631226 H\n0.483957 0.226256 0.016030 H\n0.516043 0.726257 0.483970 H\n0.516043 0.773744 0.983969 H\n0.483956 0.273744 0.516030 H\n0.313861 0.012980 0.255319 H\n0.849189 0.795617 0.195294 S\n0.150811 0.295617 0.304706 S\n0.150810 0.204383 0.804706 S\n0.849189 0.704384 0.695293 S\n0.784518 0.384168 0.955361 O\n0.345575 0.920124 0.185921 O\n0.654425 0.420124 0.314078 O\n0.215481 0.884169 0.544638 O\n0.654424 0.079876 0.814078 O\n0.345575 0.579876 0.685921 O\n0.584717 0.164040 0.098009 O\n0.415282 0.664040 0.401990 O\n0.415282 0.835961 0.901990 O\n0.584717 0.335961 0.598009 O\n0.309846 0.165675 0.386687 O\n0.908383 0.885340 0.053297 O\n0.690153 0.834325 0.613312 O\n0.309846 0.334325 0.886687 O\n0.975805 0.179266 0.235259 O\n0.024195 0.679267 0.264740 O\n0.024194 0.820734 0.764740 O\n0.975805 0.320734 0.735259 O\n0.091617 0.385340 0.446702 O\n0.091617 0.114660 0.946702 O\n0.908382 0.614661 0.553297 O\n0.215482 0.615832 0.044638 O\n0.690153 0.665676 0.113312 O\n0.784518 0.115832 0.455362 O\n",
"nsites": 56,
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"elements": [
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"H",
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],
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"density": 2.6839640068669004,
"density_atomic": 0.11912614582767724,
"volume": 470.0899169608592,
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"formula_full": "Fe4 H24 S4 O24",
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"formula_anonymous": "ABC6D6",
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"spacegroup": 14
},
{
"id": "jvasp-49910",
"created_at": "2022-09-04T14:37:04.441254Z",
"updated_at": "2022-09-04T14:37:04.441274Z",
"structure_string": "Li3 Nb3 Te1 O12\n1.0\n5.156774 -0.003346 -0.002095\n0.022623 5.507440 0.014613\n0.026045 0.599437 7.547000\nLi Nb Te O\n3 3 1 12\ndirect\n0.502623 0.002645 0.753435 Li\n0.492623 0.988081 0.251948 Li\n0.003823 0.500550 0.744220 Li\n0.498358 0.561327 0.530218 Nb\n0.493247 0.569519 0.035063 Nb\n0.998404 0.064046 0.528735 Nb\n0.000991 0.079873 0.036017 Te\n0.305208 0.267915 0.112643 O\n0.692251 0.275261 0.613861 O\n0.177539 0.402934 0.503168 O\n0.820375 0.392011 0.976229 O\n0.608743 0.602315 0.290765 O\n0.810400 0.779859 0.615915 O\n0.204987 0.797670 0.112373 O\n0.136013 0.104396 0.798037 O\n0.325907 0.914962 0.488858 O\n0.694126 0.904602 0.979433 O\n0.371159 0.608940 0.797567 O\n0.865231 0.085544 0.281930 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Li-Nb-O-Te",
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"density_atomic": 0.08866275189223388,
"volume": 214.29517575874206,
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"formula_full": "Li3 Nb3 Te1 O12",
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},
{
"id": "jvasp-106925",
"created_at": "2022-09-04T14:36:57.014684Z",
"updated_at": "2022-09-04T14:36:57.014704Z",
"structure_string": "Rb2 Li1 Nd1 F6\n1.0\n5.331822 -0.000000 3.078329\n1.777274 5.026890 3.078329\n-0.000000 -0.000000 6.156658\nRb Li Nd F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Nd\n0.738944 0.261055 0.261056 F\n0.261055 0.261055 0.738945 F\n0.261055 0.738945 0.738946 F\n0.261055 0.738945 0.261056 F\n0.738944 0.261055 0.738945 F\n0.738944 0.738945 0.261056 F\n",
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"formula_full": "Rb2 Li1 Nd1 F6",
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},
{
"id": "jvasp-43362",
"created_at": "2022-09-04T14:36:56.966384Z",
"updated_at": "2022-09-04T14:36:56.966408Z",
"structure_string": "Li4 Fe6 Te2 O16\n1.0\n2.885307 -4.997498 -0.000000\n2.885307 4.997498 0.000000\n-0.000000 -0.000000 9.828718\nLi Fe Te O\n4 6 2 16\ndirect\n0.666668 0.333333 0.087852 Li\n0.000000 0.000000 0.013601 Li\n0.000000 0.000000 0.510669 Li\n0.333333 0.666668 0.605369 Li\n0.645696 0.822849 0.282549 Fe\n0.177152 0.354305 0.282549 Fe\n0.177152 0.822849 0.282549 Fe\n0.345574 0.172787 0.785162 Fe\n0.827213 0.172787 0.785162 Fe\n0.827214 0.654427 0.785162 Fe\n0.666668 0.333333 0.509227 Te\n0.333333 0.666668 0.003145 Te\n0.153990 0.307981 0.896446 O\n0.692020 0.846011 0.896446 O\n0.333333 0.666668 0.395979 O\n0.027912 0.513956 0.147018 O\n0.486044 0.513956 0.147018 O\n0.836097 0.672195 0.404257 O\n0.513464 0.486537 0.675637 O\n0.513464 0.026927 0.675637 O\n0.327806 0.163904 0.404257 O\n0.000000 0.000000 0.203361 O\n0.000000 0.000000 0.698610 O\n0.666668 0.333333 0.891073 O\n0.486045 0.972089 0.147018 O\n0.836097 0.163904 0.404257 O\n0.973073 0.486537 0.675637 O\n0.153990 0.846011 0.896446 O\n",
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],
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"density": 5.120367420848685,
"density_atomic": 0.09878397606907788,
"volume": 283.4467806845525,
"volume_molar": 6.0962728973258,
"formula_full": "Li4 Fe6 Te2 O16",
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},
{
"id": "jvasp-107049",
"created_at": "2022-09-04T14:37:00.803871Z",
"updated_at": "2022-09-04T14:37:00.803888Z",
"structure_string": "Mg1 Te1 Pb2 O6\n1.0\n4.949490 0.002399 2.847793\n1.652982 4.622172 2.850825\n0.007658 0.006780 5.713397\nMg Te Pb O\n1 1 2 6\ndirect\n0.994942 0.000183 0.002537 Mg\n0.494999 0.499989 0.502603 Te\n0.744129 0.753906 0.751182 Pb\n0.245548 0.247121 0.253667 Pb\n0.213814 0.744175 0.740389 O\n0.295279 0.745107 0.220340 O\n0.734671 0.742312 0.302760 O\n0.776260 0.255415 0.265162 O\n0.694699 0.254498 0.784945 O\n0.255658 0.257292 0.702417 O\n",
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],
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"density_atomic": 0.0766163301039932,
"volume": 130.5204776374274,
"volume_molar": 7.860126883950199,
"formula_full": "Mg1 Te1 Pb2 O6",
"formula_reduced": "MgTe(PbO3)2",
"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-50089",
"created_at": "2022-09-04T14:37:07.401836Z",
"updated_at": "2022-09-04T14:37:07.401853Z",
"structure_string": "Li3 Y3 Zr1 O8\n1.0\n-2.192554 2.192554 5.283445\n2.192554 -2.192554 5.283445\n4.314448 4.314448 -10.566889\nLi Y Zr O\n3 3 1 8\ndirect\n0.258196 0.758195 0.258196 Li\n0.500000 0.500000 0.500000 Li\n0.241804 0.741803 0.741804 Li\n0.746563 0.246564 0.246564 Y\n0.000000 0.000000 0.500000 Y\n0.753435 0.253436 0.753436 Y\n0.000000 0.000000 0.000000 Zr\n0.002398 0.452237 0.257098 O\n0.511799 0.061958 0.257098 O\n0.205009 0.205009 -0.000000 O\n0.794990 0.794990 -0.000000 O\n0.215665 0.215665 0.500000 O\n0.784335 0.784335 0.500000 O\n0.547763 0.997602 0.742902 O\n0.938041 0.488201 0.742902 O\n",
"nsites": 15,
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"elements": [
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],
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"density_atomic": 0.07503062075853414,
"volume": 199.91837796828926,
"volume_molar": 8.02624408423947,
"formula_full": "Li3 Y3 Zr1 O8",
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"spacegroup": 21
},
{
"id": "jvasp-104010",
"created_at": "2022-09-04T14:36:55.634023Z",
"updated_at": "2022-09-04T14:36:55.634053Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.639074 -0.126526 0.019742\n0.765175 6.263458 1.044732\n-0.352551 0.086430 13.710184\nSn H C F\n2 24 12 4\ndirect\n0.260777 0.258116 0.470932 Sn\n0.778902 0.332947 0.976214 Sn\n0.627616 0.372666 0.160161 H\n0.534086 0.613586 0.075866 H\n0.068814 0.680105 0.072760 H\n0.142198 0.459487 0.169428 H\n0.957860 0.169595 0.690500 H\n0.424116 0.333896 0.643024 H\n0.584319 0.079504 0.627605 H\n0.315999 0.749158 0.678535 H\n-0.004561 0.853337 0.609698 H\n0.044310 0.737608 0.837398 H\n0.723750 0.841757 0.768554 H\n0.249362 0.063352 0.773315 H\n0.820502 0.641991 0.279634 H\n0.711709 0.848656 0.178696 H\n0.970969 0.911067 0.374278 H\n0.897659 0.131720 0.277625 H\n0.505715 0.977602 0.371228 H\n0.081921 0.421312 0.756632 H\n0.412183 0.218588 0.286980 H\n0.790429 0.527508 0.673805 H\n0.615732 0.256991 0.804139 H\n0.455422 0.511402 0.819487 H\n0.328195 0.742573 0.268357 H\n0.219411 0.949248 0.167422 H\n0.109663 0.848051 0.681860 C\n0.974814 0.586184 0.136621 C\n0.377865 0.178218 0.626181 C\n0.165878 0.071630 0.696331 C\n0.710514 0.489418 0.102338 C\n0.930093 0.742869 0.765237 C\n0.873897 0.519272 0.750788 C\n0.065027 0.005015 0.310438 C\n0.145727 0.856625 0.236103 C\n0.661908 0.412712 0.820948 C\n0.329273 0.101770 0.344771 C\n0.894176 0.734602 0.210948 C\n0.229720 0.324510 0.974751 F\n0.253515 0.571880 0.444656 F\n0.809973 0.266598 0.472445 F\n0.786138 0.019187 0.002429 F\n",
"nsites": 42,
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"elements": [
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],
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"density": 2.0029845394374206,
"density_atomic": 0.105165133502906,
"volume": 399.37190778956625,
"volume_molar": 5.72636629594883,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
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"spacegroup": 2
},
{
"id": "jvasp-29911",
"created_at": "2022-09-04T14:37:07.397019Z",
"updated_at": "2022-09-04T14:37:07.397049Z",
"structure_string": "Cu4 H4 Cl4 O4\n1.0\n5.406142 0.000000 -2.906539\n0.000000 6.737126 0.000000\n0.086899 0.000000 5.620414\nCu H Cl O\n4 4 4 4\ndirect\n0.030498 0.381824 0.777610 Cu\n0.969502 0.881824 0.722389 Cu\n0.969502 0.618177 0.222389 Cu\n0.030498 0.118177 0.277610 Cu\n0.702587 0.339719 0.941107 H\n0.297413 0.839720 0.558892 H\n0.297413 0.660281 0.058892 H\n0.702587 0.160281 0.441107 H\n0.322473 0.414630 0.636473 Cl\n0.677527 0.914630 0.863526 Cl\n0.677527 0.585371 0.363526 Cl\n0.322473 0.085371 0.136473 Cl\n0.884483 0.354320 0.038535 O\n0.115517 0.854320 0.461465 O\n0.115517 0.645680 0.961464 O\n0.884483 0.145680 0.538534 O\n",
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"elements": [
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],
"chemical_system": "Cl-Cu-H-O",
"density": 3.7330620448650533,
"density_atomic": 0.07751653955382007,
"volume": 206.40756272267714,
"volume_molar": 7.768846229028067,
"formula_full": "Cu4 H4 Cl4 O4",
"formula_reduced": "CuHClO",
"formula_anonymous": "ABCD",
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"spacegroup": 14
},
{
"id": "jvasp-103865",
"created_at": "2022-09-04T14:37:07.318831Z",
"updated_at": "2022-09-04T14:37:07.318858Z",
"structure_string": "Sn1 H8 C5 O4\n1.0\n4.855748 0.110145 -0.000227\n-0.939858 5.580504 -1.812035\n0.020906 -0.132954 6.576329\nSn H C O\n1 8 5 4\ndirect\n0.121733 0.124630 0.897549 Sn\n0.242285 0.048470 0.268170 H\n0.083525 0.773208 0.072166 H\n0.465431 0.500978 0.858581 H\n0.443624 0.885381 0.052623 H\n0.170718 0.425544 0.670419 H\n0.445905 0.571941 0.438649 H\n0.623952 0.725037 0.275602 H\n0.455997 0.249914 0.616730 H\n0.330347 0.355519 0.739948 C\n0.238314 0.933765 0.100588 C\n0.787337 0.398458 0.271282 C\n0.832035 0.789103 0.572047 C\n0.651312 0.621318 0.383642 C\n0.724044 0.942006 0.729036 O\n0.880258 0.391127 0.081091 O\n0.802951 0.243343 0.356963 O\n0.092782 0.790208 0.577524 O\n",
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],
"chemical_system": "C-H-O-Sn",
"density": 2.3437422948312547,
"density_atomic": 0.10128919089812767,
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"formula_full": "Sn1 H8 C5 O4",
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{
"id": "jvasp-104808",
"created_at": "2022-09-04T14:36:55.319585Z",
"updated_at": "2022-09-04T14:36:55.319614Z",
"structure_string": "K2 Ce1 Ag1 Br6\n1.0\n6.943457 -0.000000 4.008807\n2.314486 6.546354 4.008807\n-0.000000 -0.000000 8.017614\nK Ce Ag Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.753194 0.246807 0.246807 Br\n0.246807 0.246807 0.753193 Br\n0.246808 0.753193 0.753193 Br\n0.246808 0.753193 0.246807 Br\n0.753194 0.246807 0.753193 Br\n0.753194 0.753193 0.246807 Br\n",
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],
"chemical_system": "Ag-Br-Ce-K",
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"formula_full": "K2 Ce1 Ag1 Br6",
"formula_reduced": "K2CeAgBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
}
]
}