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{
"id": "jvasp-85234",
"created_at": "2022-09-04T14:37:19.209742Z",
"updated_at": "2022-09-04T14:37:19.209753Z",
"structure_string": "Ba4 Ge2 Te4 Se4\n1.0\n7.242291 0.000000 0.000000\n0.000000 7.153801 -2.328902\n0.000000 -0.013177 9.304047\nBa Ge Te Se\n4 2 4 4\ndirect\n0.250000 0.225182 0.054753 Ba\n0.250000 0.224171 0.557403 Ba\n0.750000 0.775828 0.442598 Ba\n0.750000 0.774818 0.945247 Ba\n0.250000 0.783345 0.696350 Ge\n0.750000 0.216654 0.303650 Ge\n0.250000 0.609609 0.900643 Te\n0.250000 0.610495 0.405418 Te\n0.750000 0.389505 0.594583 Te\n0.750000 0.390390 0.099357 Te\n0.505260 -0.004064 0.751273 Se\n0.005260 0.004064 0.248727 Se\n0.494740 0.004064 0.248727 Se\n0.994740 -0.004064 0.751273 Se\n",
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{
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"updated_at": "2022-09-04T14:37:19.255331Z",
"structure_string": "Li4 Cr2 Ni2 P4 O16\n1.0\n0.000000 4.708693 -0.033133\n6.037738 0.000000 0.000000\n0.000000 -0.076285 -10.041202\nLi Cr Ni P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.525060 0.250000 0.220909 Cr\n0.474940 0.750000 0.779091 Cr\n0.043164 0.750000 0.278779 Ni\n0.956837 0.250000 0.721221 Ni\n0.421188 0.250000 0.907756 P\n0.914288 0.750000 0.594784 P\n0.085712 0.250000 0.405216 P\n0.578813 0.750000 0.092243 P\n0.287381 0.041696 0.839621 O\n0.287381 0.458304 0.839621 O\n0.770207 0.548187 0.666585 O\n0.770207 0.951814 0.666585 O\n0.241509 0.750000 0.603969 O\n0.196229 0.250000 0.550030 O\n0.803772 0.750000 0.449970 O\n0.253163 0.750000 0.092869 O\n0.229793 0.048187 0.333415 O\n0.229793 0.451814 0.333415 O\n0.712619 0.541696 0.160379 O\n0.712619 0.958304 0.160379 O\n0.746837 0.250000 0.907130 O\n0.295458 0.250000 0.052816 O\n0.758491 0.250000 0.396031 O\n0.704543 0.750000 0.947184 O\n",
"nsites": 28,
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"density_atomic": 0.09807864834213112,
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"volume_molar": 6.1401139410004495,
"formula_full": "Li4 Cr2 Ni2 P4 O16",
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{
"id": "jvasp-4531",
"created_at": "2022-09-04T14:37:19.458392Z",
"updated_at": "2022-09-04T14:37:19.458416Z",
"structure_string": "P8 S10\n1.0\n0.000000 6.411484 -0.101939\n10.912596 0.000000 0.000000\n0.000000 -2.992369 -5.937719\nP S\n8 10\ndirect\n0.278678 0.750000 0.328667 P\n0.721321 0.250000 0.671334 P\n0.871846 0.750000 0.766912 P\n0.128153 0.250000 0.233088 P\n0.416377 0.857479 0.852368 P\n0.583623 0.357479 0.147632 P\n0.583623 0.142521 0.147632 P\n0.416377 0.642522 0.852368 P\n0.783575 0.397314 0.492309 S\n0.216425 0.897315 0.507691 S\n0.766144 0.602864 0.915032 S\n0.233856 0.102864 0.084969 S\n0.642535 0.750000 0.413609 S\n0.766144 0.897136 0.915032 S\n0.357465 0.250000 0.586392 S\n0.783575 0.102686 0.492309 S\n0.233856 0.397136 0.084969 S\n0.216425 0.602686 0.507691 S\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.042983347282490675,
"volume": 418.7668280392934,
"volume_molar": 14.010404355951886,
"formula_full": "P8 S10",
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"spacegroup": 11
},
{
"id": "jvasp-11042",
"created_at": "2022-09-04T14:37:19.758624Z",
"updated_at": "2022-09-04T14:37:19.758641Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n3.062753 -0.000856 -0.000943\n0.001966 7.524717 -0.017319\n0.002803 2.493910 7.135933\nMg Mn O\n4 4 8\ndirect\n0.762029 0.947761 0.197848 Mg\n0.262016 0.072323 0.830349 Mg\n0.262025 0.320780 0.074517 Mg\n0.762022 0.699306 0.953687 Mg\n0.262028 0.824756 0.579514 Mn\n0.262028 0.573124 0.321405 Mn\n0.762021 0.446957 0.706801 Mn\n0.762025 0.195322 0.448692 Mn\n0.262023 0.314753 0.584157 O\n0.262023 0.572929 0.838983 O\n0.762024 0.447156 0.189222 O\n0.762028 0.705330 0.444044 O\n0.762025 0.946574 0.715388 O\n0.262026 0.827822 0.071496 O\n0.262021 0.073507 0.312812 O\n0.762020 0.192265 0.956701 O\n",
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"volume": 164.58952022459056,
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"formula_full": "Mg4 Mn4 O8",
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"spacegroup": 11
},
{
"id": "jvasp-9643",
"created_at": "2022-09-04T14:37:19.548194Z",
"updated_at": "2022-09-04T14:37:19.548219Z",
"structure_string": "Ta2 Re2 O12\n1.0\n0.000000 5.249364 -0.001754\n7.475376 0.000000 0.000000\n0.000000 -0.005021 -5.417014\nTa Re O\n2 2 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.000000 -0.000000 Re\n0.500000 0.500000 -0.000000 Re\n0.219518 0.455387 0.796465 O\n0.701852 0.543911 0.722976 O\n0.780482 0.544614 0.203534 O\n0.298148 0.043910 0.277023 O\n0.904325 0.250000 0.486122 O\n0.298148 0.456090 0.277023 O\n0.701852 0.956090 0.722976 O\n0.219518 0.044613 0.796465 O\n0.413039 0.750000 0.012030 O\n0.780482 0.955387 0.203534 O\n0.586960 0.250000 0.987968 O\n0.095674 0.750000 0.513877 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 7.236059658997494,
"density_atomic": 0.07526969560235203,
"volume": 212.56894786087102,
"volume_molar": 8.000750782645413,
"formula_full": "Ta2 Re2 O12",
"formula_reduced": "TaReO6",
"formula_anonymous": "ABC6",
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"spacegroup": 11
},
{
"id": "jvasp-10577",
"created_at": "2022-09-04T14:37:19.861963Z",
"updated_at": "2022-09-04T14:37:19.861988Z",
"structure_string": "Sm2 P10\n1.0\n0.000000 4.993731 0.023845\n9.568682 0.000000 0.000000\n0.000000 -1.158389 -5.320279\nSm P\n2 10\ndirect\n0.988506 0.250000 0.649854 Sm\n0.011493 0.750000 0.350145 Sm\n0.718410 0.250000 0.100739 P\n0.281589 0.750000 0.899260 P\n0.382334 0.408756 0.043693 P\n0.617665 0.908756 0.956306 P\n0.617665 0.591244 0.956306 P\n0.382334 0.091244 0.043693 P\n0.287876 0.468994 0.402303 P\n0.712123 0.968994 0.597697 P\n0.712123 0.531006 0.597697 P\n0.287876 0.031006 0.402303 P\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.991578707966577,
"density_atomic": 0.047252123105221866,
"volume": 253.95684281271735,
"volume_molar": 12.744698786528154,
"formula_full": "Sm2 P10",
"formula_reduced": "SmP5",
"formula_anonymous": "AB5",
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"spacegroup": 11
},
{
"id": "jvasp-44565",
"created_at": "2022-09-04T14:37:26.987197Z",
"updated_at": "2022-09-04T14:37:26.987217Z",
"structure_string": "Na6 Si2 Sn2 B2 O14\n1.0\n0.000000 5.312196 0.025075\n6.732075 0.000000 0.000000\n0.000000 -0.213732 -9.063416\nNa Si Sn B O\n6 2 2 2 14\ndirect\n0.232558 0.750001 0.080950 Na\n0.746623 0.993223 0.248139 Na\n0.746623 0.506778 0.248139 Na\n0.253378 0.493222 0.751862 Na\n0.253378 0.006778 0.751862 Na\n0.767443 0.250000 0.919051 Na\n0.283744 0.750001 0.423884 Si\n0.716257 0.250000 0.576117 Si\n0.783571 0.750001 0.659816 Sn\n0.216430 0.250000 0.340185 Sn\n0.279573 0.250000 0.060070 B\n0.720428 0.750001 0.939931 B\n0.523512 0.750001 0.830009 O\n0.794293 0.058477 0.679888 O\n0.794293 0.441523 0.679888 O\n0.406545 0.250000 0.541440 O\n0.143225 0.750001 0.582204 O\n0.856776 0.250000 0.417797 O\n0.678574 0.750001 0.084944 O\n0.205708 0.558477 0.320113 O\n0.205708 0.941524 0.320113 O\n0.476489 0.250000 0.169992 O\n0.040414 0.250000 0.123705 O\n0.959587 0.750001 0.876296 O\n0.593456 0.750001 0.458561 O\n0.321427 0.250000 0.915057 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.469469100981086,
"density_atomic": 0.08022444899566061,
"volume": 324.09072702271044,
"volume_molar": 7.506615296698069,
"formula_full": "Na6 Si2 Sn2 B2 O14",
"formula_reduced": "Na3SiSnBO7",
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"spacegroup": 11
},
{
"id": "jvasp-12602",
"created_at": "2022-09-04T14:37:27.187104Z",
"updated_at": "2022-09-04T14:37:27.187131Z",
"structure_string": "K4 H2 Br2 O2\n1.0\n0.000000 6.642707 0.013242\n4.242655 0.000000 0.000000\n0.000000 -2.618088 -8.022059\nK H Br O\n4 2 2 2\ndirect\n0.711180 0.750001 0.964843 K\n0.288820 0.250000 0.035157 K\n0.294988 0.250000 0.616769 K\n0.705012 0.750001 0.383231 K\n0.846224 0.250000 0.213393 H\n0.153776 0.750001 0.786608 H\n0.820019 0.250000 0.699397 Br\n0.179981 0.750001 0.300604 Br\n0.691245 0.250000 0.172843 O\n0.308756 0.750001 0.827157 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.044260261248457125,
"volume": 225.93630760253572,
"volume_molar": 13.606202471771283,
"formula_full": "K4 H2 Br2 O2",
"formula_reduced": "K2HBrO",
"formula_anonymous": "ABCD2",
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"spacegroup": 11
},
{
"id": "jvasp-9547",
"created_at": "2022-09-04T14:37:27.394443Z",
"updated_at": "2022-09-04T14:37:27.394462Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n3.039295 0.263822 -0.271285\n-0.741973 7.409896 -1.083654\n-2.260007 -1.618437 7.667699\nMg Mn O\n4 4 8\ndirect\n0.562170 0.948350 0.800625 Mg\n0.429736 0.072867 0.168102 Mg\n0.185514 0.321335 0.923925 Mg\n0.806422 0.699872 0.044808 Mg\n0.680541 0.825301 0.418951 Mn\n-0.061308 0.573736 0.677094 Mn\n0.053262 0.447470 0.291634 Mn\n0.311357 0.195907 0.549772 Mn\n0.675913 0.315305 0.414290 O\n0.421090 0.573468 0.159482 O\n0.570865 0.447736 0.809247 O\n0.316004 0.705902 0.554440 O\n0.044675 0.947118 0.283075 O\n0.188569 0.828393 0.926982 O\n-0.052786 0.074089 0.685653 O\n-0.196642 0.192812 0.041741 O\n",
"nsites": 16,
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"elements": [
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"formula_full": "Mg4 Mn4 O8",
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"spacegroup": 11
},
{
"id": "jvasp-42969",
"created_at": "2022-09-04T14:37:27.457875Z",
"updated_at": "2022-09-04T14:37:27.457903Z",
"structure_string": "Li2 Sb2 P4 O16\n1.0\n0.000000 4.836965 0.017339\n5.784516 0.000000 0.000000\n0.000000 -0.155246 -9.846560\nLi Sb P O\n2 2 4 16\ndirect\n0.601540 0.250000 0.221010 Li\n0.398460 0.750001 0.778990 Li\n0.062851 0.750001 0.276546 Sb\n0.937150 0.250000 0.723454 Sb\n0.635776 0.750001 0.086203 P\n0.111581 0.250000 0.413193 P\n0.888419 0.750001 0.586807 P\n0.364224 0.250000 0.913797 P\n0.203225 0.045792 0.835804 O\n0.203225 0.454208 0.835804 O\n0.737519 0.534564 0.653017 O\n0.737519 0.965437 0.653017 O\n0.192822 0.750001 0.607179 O\n0.199004 0.250000 0.568363 O\n0.800996 0.750001 0.431637 O\n0.796775 0.545792 0.164196 O\n0.262482 0.465437 0.346983 O\n0.262482 0.034564 0.346983 O\n0.675385 0.250000 0.873569 O\n0.796775 0.954209 0.164196 O\n0.324615 0.750001 0.126431 O\n0.348583 0.250000 0.063766 O\n0.807178 0.250000 0.392821 O\n0.651417 0.750001 0.936234 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.08711867964555879,
"volume": 275.4862688190832,
"volume_molar": 6.912571201148826,
"formula_full": "Li2 Sb2 P4 O16",
"formula_reduced": "LiSb(PO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 11
},
{
"id": "jvasp-49604",
"created_at": "2022-09-04T14:37:27.588735Z",
"updated_at": "2022-09-04T14:37:27.588745Z",
"structure_string": "Mg4 Cu2 Sb2 O12\n1.0\n0.000000 5.405380 -0.019144\n7.373995 0.000000 0.000000\n0.000000 -1.019975 -5.393248\nMg Cu Sb O\n4 2 2 12\ndirect\n0.465950 0.750000 0.419532 Mg\n0.534049 0.250000 0.580468 Mg\n0.935564 0.750000 0.972154 Mg\n0.064436 0.250000 0.027846 Mg\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 -0.000000 Cu\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.354449 0.554698 0.673360 O\n0.596996 0.750000 0.080079 O\n0.645550 0.054698 0.326640 O\n0.127463 0.250000 0.410393 O\n0.135107 0.927243 0.207742 O\n0.864892 0.072758 0.792258 O\n0.135107 0.572758 0.207742 O\n0.354449 0.945303 0.673360 O\n0.872536 0.750000 0.589607 O\n0.645550 0.445303 0.326640 O\n0.864892 0.427242 0.792258 O\n0.403003 0.250000 0.919921 O\n",
"nsites": 20,
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],
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"density": 5.093396418617923,
"density_atomic": 0.09297362023978789,
"volume": 215.11478146616298,
"volume_molar": 6.4772574677293635,
"formula_full": "Mg4 Cu2 Sb2 O12",
"formula_reduced": "Mg2CuSbO6",
"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-49597",
"created_at": "2022-09-04T14:37:27.754009Z",
"updated_at": "2022-09-04T14:37:27.754036Z",
"structure_string": "Mn2 Zn4 Sb2 O12\n1.0\n0.000000 5.276793 -0.019788\n7.657598 0.000000 0.000000\n0.000000 -0.337399 -5.302263\nMn Zn Sb O\n2 4 2 12\ndirect\n-0.000000 0.500000 0.500000 Mn\n-0.000000 0.000000 0.500000 Mn\n0.552933 0.250000 0.519220 Zn\n0.447066 0.750000 0.480780 Zn\n0.014523 0.250000 0.038474 Zn\n0.985477 0.750000 0.961526 Zn\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.319334 0.436007 0.668462 O\n0.921802 0.250000 0.399354 O\n0.680665 0.936008 0.331537 O\n0.588284 0.750000 0.870393 O\n0.810740 0.070691 0.838643 O\n0.189260 0.929309 0.161357 O\n0.810740 0.429309 0.838643 O\n0.319334 0.063993 0.668462 O\n0.411715 0.250000 0.129606 O\n0.680665 0.563993 0.331537 O\n0.189260 0.570691 0.161357 O\n0.078197 0.750000 0.600646 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.253289269221375,
"density_atomic": 0.09332596471779829,
"volume": 214.30263336121484,
"volume_molar": 6.452803116699538,
"formula_full": "Mn2 Zn4 Sb2 O12",
"formula_reduced": "MnZn2SbO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 11
}
]
}