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{
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"results": [
{
"id": "jvasp-42925",
"created_at": "2022-09-04T14:37:28.276218Z",
"updated_at": "2022-09-04T14:37:28.276246Z",
"structure_string": "Na12 Mn4 O12\n1.0\n0.000000 5.984912 0.012445\n10.764406 0.000000 0.000000\n0.000000 -0.192165 -5.962460\nNa Mn O\n12 4 12\ndirect\n0.904361 0.775586 0.052055 Na\n0.853835 0.002805 0.353457 Na\n0.980640 0.280093 0.497504 Na\n0.404361 0.724415 0.052054 Na\n0.519358 0.780093 0.502497 Na\n0.353835 0.497195 0.353457 Na\n0.646164 0.502805 0.646544 Na\n0.480640 0.219907 0.497504 Na\n0.595638 0.275586 0.947946 Na\n0.019359 0.719908 0.502496 Na\n0.146164 0.997195 0.646544 Na\n0.095638 0.224414 0.947946 Na\n0.170566 0.501461 0.834845 Mn\n0.670565 0.998540 0.834845 Mn\n0.329433 0.001461 0.165155 Mn\n0.829433 0.498539 0.165156 Mn\n0.603196 0.911449 0.109702 O\n0.675387 0.370655 0.296864 O\n0.693999 0.628447 0.307680 O\n0.806000 0.128447 0.692321 O\n0.824612 0.870656 0.703137 O\n0.896803 0.411449 0.890299 O\n0.103196 0.588552 0.109702 O\n0.175387 0.129345 0.296864 O\n0.193999 0.871554 0.307680 O\n0.306000 0.371553 0.692321 O\n0.324612 0.629345 0.703136 O\n0.396803 0.088551 0.890299 O\n",
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"formula_full": "Na12 Mn4 O12",
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{
"id": "jvasp-4885",
"created_at": "2022-09-04T14:37:14.172200Z",
"updated_at": "2022-09-04T14:37:14.172216Z",
"structure_string": "Rb8 S20\n1.0\n6.564273 0.000000 0.000000\n0.000000 6.850009 0.000000\n0.000000 0.000000 17.519980\nRb S\n8 20\ndirect\n0.424898 0.749883 0.338433 Rb\n0.924898 0.750117 0.661567 Rb\n0.575101 0.249883 0.161567 Rb\n0.075101 0.250117 0.838433 Rb\n0.885801 0.581425 0.014689 Rb\n0.385802 0.918576 0.985311 Rb\n0.114198 0.081425 0.485311 Rb\n0.614198 0.418575 0.514689 Rb\n0.909352 0.080209 0.024197 S\n0.430982 0.869579 0.623854 S\n0.930982 0.630422 0.376146 S\n0.945052 0.386428 0.303216 S\n0.069017 0.130422 0.123854 S\n0.445052 0.113572 0.696784 S\n0.409352 0.419791 0.975803 S\n0.569017 0.369578 0.876146 S\n0.090648 0.580209 0.475803 S\n0.745911 0.832111 0.848799 S\n0.254089 0.332111 0.651201 S\n0.754088 0.167889 0.348799 S\n0.554948 0.613572 0.803216 S\n0.245911 0.667889 0.151201 S\n0.952028 0.247198 0.656920 S\n0.452028 0.252802 0.343080 S\n0.047972 0.747198 0.843080 S\n0.547971 0.752802 0.156920 S\n0.590647 0.919791 0.524197 S\n0.054948 0.886428 0.196784 S\n",
"nsites": 28,
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"elements": [
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],
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"density": 2.7929778419888214,
"density_atomic": 0.03554239169065436,
"volume": 787.7916670239841,
"volume_molar": 16.943543958476724,
"formula_full": "Rb8 S20",
"formula_reduced": "Rb2S5",
"formula_anonymous": "A2B5",
"energy_above_hull": 1.300472857142857,
"spacegroup": 19
},
{
"id": "jvasp-31680",
"created_at": "2022-09-04T14:37:17.284879Z",
"updated_at": "2022-09-04T14:37:17.284903Z",
"structure_string": "Tb12 Si4 Br12\n1.0\n9.433429 -0.000000 -3.335220\n-4.716714 8.169589 -3.335220\n-0.000000 -0.000000 10.005662\nTb Si Br\n12 4 12\ndirect\n0.478402 0.489201 0.239201 Tb\n0.239201 0.478401 0.489201 Tb\n0.489201 0.239201 0.478401 Tb\n0.239201 0.260799 0.750000 Tb\n0.750000 0.239201 0.260799 Tb\n0.750000 0.010799 0.489201 Tb\n0.260799 0.010799 0.021599 Tb\n0.260799 0.750000 0.239201 Tb\n0.010799 0.489201 0.750000 Tb\n0.010799 0.021599 0.260799 Tb\n0.021599 0.260799 0.010799 Tb\n0.489202 0.750000 0.010799 Tb\n0.500000 0.000000 0.250000 Si\n0.250000 0.250000 0.250000 Si\n0.250000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.507237 0.757236 0.514471 Br\n0.742764 0.250000 0.757236 Br\n0.757237 0.742764 0.250000 Br\n0.514472 0.507236 0.757236 Br\n0.985529 0.742764 0.992764 Br\n0.742764 0.992764 0.985529 Br\n0.757237 0.514471 0.507236 Br\n0.507236 0.250000 0.992764 Br\n0.992764 0.507236 0.250000 Br\n0.250000 0.757236 0.742764 Br\n0.250001 0.992764 0.507236 Br\n0.992764 0.985529 0.742764 Br\n",
"nsites": 28,
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"elements": [
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"Si",
"Br"
],
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"density_atomic": 0.03631135119599767,
"volume": 771.1087326071809,
"volume_molar": 16.584733317948732,
"formula_full": "Tb12 Si4 Br12",
"formula_reduced": "Tb3SiBr3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.9609437307142856,
"spacegroup": 214
},
{
"id": "jvasp-50679",
"created_at": "2022-09-04T14:37:17.276256Z",
"updated_at": "2022-09-04T14:37:17.276281Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n0.000000 5.626001 -0.060698\n5.714015 0.000000 0.000000\n0.000000 -3.334342 -10.067080\nLi Cu P O\n4 4 4 16\ndirect\n0.304999 0.338829 0.077010 Li\n0.695001 0.838829 0.422990 Li\n0.305000 0.161172 0.577010 Li\n0.695001 0.661172 0.922990 Li\n0.746484 0.401323 0.357970 Cu\n0.253516 0.901323 0.142030 Cu\n0.746484 0.098678 0.857970 Cu\n0.253516 0.598678 0.642030 Cu\n0.181671 0.684470 0.393793 P\n0.818329 0.184470 0.106208 P\n0.181671 0.815531 0.893793 P\n0.818330 0.315531 0.606208 P\n0.233956 0.443342 0.466459 O\n0.251119 0.857582 0.513787 O\n0.748881 0.357582 0.986213 O\n0.766044 0.943343 0.033541 O\n0.901720 0.697731 0.312581 O\n0.646038 0.230875 0.193137 O\n0.353962 0.769126 0.806863 O\n0.353962 0.730876 0.306863 O\n0.233956 0.056658 0.966459 O\n0.251119 0.642419 0.013787 O\n0.748881 0.142419 0.486213 O\n0.766045 0.556659 0.533541 O\n0.646039 0.269125 0.693137 O\n0.098280 0.197730 0.187419 O\n0.098280 0.302270 0.687419 O\n0.901720 0.802270 0.812581 O\n",
"nsites": 28,
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"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.3837944070651806,
"density_atomic": 0.08621129925426524,
"volume": 324.78341287281694,
"volume_molar": 6.985326531547499,
"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 14
},
{
"id": "jvasp-27600",
"created_at": "2022-09-04T14:37:13.921607Z",
"updated_at": "2022-09-04T14:37:13.921620Z",
"structure_string": "Ca4 Bi8 O16\n1.0\n6.137182 0.000000 0.000000\n0.000000 6.850917 0.000000\n0.000000 0.000000 11.924319\nCa Bi O\n4 8 16\ndirect\n0.858961 0.500000 0.500000 Ca\n0.141039 0.000000 0.000000 Ca\n0.503194 0.500000 0.000000 Ca\n0.496806 0.000000 0.500000 Ca\n0.000000 0.750000 0.750000 Bi\n0.000000 0.250000 0.250000 Bi\n0.000000 0.750000 0.250000 Bi\n0.000000 0.250000 0.750000 Bi\n0.497828 0.500000 0.287546 Bi\n0.502172 0.000000 0.787546 Bi\n0.502172 0.000000 0.212455 Bi\n0.497828 0.500000 0.712455 Bi\n0.676368 0.742990 0.374297 O\n0.323632 0.242990 0.874297 O\n0.323632 0.757011 0.125703 O\n0.323632 0.757011 0.874297 O\n0.323632 0.242990 0.125703 O\n0.676368 0.257011 0.625703 O\n0.772956 0.500000 0.844608 O\n0.874266 0.000000 0.867214 O\n0.227043 0.000000 0.655392 O\n0.227043 0.000000 0.344608 O\n0.125734 0.500000 0.632786 O\n0.125734 0.500000 0.367214 O\n0.676368 0.257011 0.374297 O\n0.874266 0.000000 0.132786 O\n0.772956 0.500000 0.155392 O\n0.676368 0.742990 0.625703 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 6.916057263435858,
"density_atomic": 0.05584788580129089,
"volume": 501.36186174755426,
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"formula_full": "Ca4 Bi8 O16",
"formula_reduced": "Ca(BiO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 59
},
{
"id": "jvasp-30534",
"created_at": "2022-09-04T14:37:17.522327Z",
"updated_at": "2022-09-04T14:37:17.522346Z",
"structure_string": "Mg2 Fe8 O18\n1.0\n4.484563 0.000030 -0.000111\n-0.000205 8.248150 0.000116\n0.000732 0.000140 8.247741\nMg Fe O\n2 8 18\ndirect\n0.124022 0.250015 0.249991 Mg\n0.875978 0.749983 0.750014 Mg\n0.403201 0.657420 0.033384 Fe\n0.596827 0.157439 0.533370 Fe\n0.596811 0.966644 0.157420 Fe\n0.403217 0.466602 0.657437 Fe\n0.596804 0.342580 0.966616 Fe\n0.403166 0.842562 0.466628 Fe\n0.596790 0.533399 0.342563 Fe\n0.403183 0.033357 0.842579 Fe\n0.954898 0.179808 0.485690 O\n0.548918 0.854052 0.954541 O\n0.548938 0.545460 0.854067 O\n0.451072 0.454542 0.145932 O\n0.451117 0.354088 0.454546 O\n0.451082 0.145949 0.045457 O\n0.451133 0.045450 0.354080 O\n0.954891 0.014310 0.179791 O\n0.045161 0.514287 0.679806 O\n0.954860 0.320213 0.014299 O\n0.045098 0.820191 0.514313 O\n0.045104 0.985688 0.820210 O\n0.548882 0.645914 0.545453 O\n0.045146 0.679785 0.985706 O\n0.500021 0.250007 0.749998 O\n0.499979 0.749994 0.250001 O\n0.954844 0.485714 0.320196 O\n0.548856 0.954552 0.645917 O\n",
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],
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"volume": 305.0785652549624,
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"formula_full": "Mg2 Fe8 O18",
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"spacegroup": 85
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{
"id": "jvasp-26694",
"created_at": "2022-09-04T14:37:28.051061Z",
"updated_at": "2022-09-04T14:37:28.051092Z",
"structure_string": "Sm6 Si4 S16 Br2\n1.0\n7.606073 -0.000000 -0.000000\n-3.803036 7.735130 -1.193820\n-0.000000 -0.095783 10.854781\nSm Si S Br\n6 4 16 2\ndirect\n0.075198 0.396839 0.681560 Sm\n0.373552 0.000000 0.750000 Sm\n0.626448 0.000000 0.250000 Sm\n0.924802 0.603162 0.318440 Sm\n0.321639 0.396839 0.181560 Sm\n0.678360 0.603162 0.818440 Sm\n0.621694 0.315516 0.524319 Si\n0.306179 0.684485 0.975681 Si\n0.378305 0.684485 0.475681 Si\n0.693820 0.315516 0.024319 Si\n0.600389 0.868442 0.964128 S\n0.898099 0.287003 0.141440 S\n0.399610 0.131558 0.035872 S\n0.268052 0.868442 0.464128 S\n0.388902 0.287003 0.641440 S\n0.147937 0.431622 0.413726 S\n0.451090 0.709903 0.668924 S\n0.258813 0.709903 0.168924 S\n0.716315 0.568378 0.086274 S\n0.741187 0.290097 0.831076 S\n0.283685 0.431622 0.913726 S\n0.101900 0.712998 0.858560 S\n0.852062 0.568378 0.586274 S\n0.548910 0.290097 0.331076 S\n0.731948 0.131558 0.535872 S\n0.611098 0.712998 0.358560 S\n0.986116 0.000000 0.750000 Br\n0.013884 0.000000 0.250000 Br\n",
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"formula_full": "Sm6 Si4 S16 Br2",
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{
"id": "jvasp-34559",
"created_at": "2022-09-04T14:37:13.073544Z",
"updated_at": "2022-09-04T14:37:13.073566Z",
"structure_string": "Zn14 S14\n1.0\n1.920124 -3.325753 -0.000000\n1.920124 3.325753 0.000000\n0.000000 0.000000 43.980125\nZn S\n14 14\ndirect\n0.666666 0.333332 0.857117 Zn\n0.333332 0.666666 0.499990 Zn\n0.333332 0.666666 0.714288 Zn\n0.333332 0.666666 0.071477 Zn\n0.666666 0.333332 0.571451 Zn\n0.000000 0.000000 -0.000008 Zn\n0.000000 0.000000 0.642769 Zn\n0.333332 0.666666 0.285693 Zn\n0.666666 0.333332 0.428482 Zn\n0.666666 0.333332 0.142835 Zn\n0.333332 0.666666 0.928458 Zn\n0.000000 0.000000 0.785762 Zn\n0.000000 0.000000 0.357163 Zn\n0.000000 0.000000 0.214172 Zn\n0.666666 0.333332 0.517966 S\n0.000000 0.000000 0.946377 S\n0.000000 0.000000 0.303674 S\n0.333332 0.666666 0.017982 S\n0.333332 0.666666 0.232084 S\n0.000000 0.000000 0.732271 S\n0.000000 0.000000 0.160693 S\n0.000000 0.000000 0.589296 S\n0.666666 0.333332 0.089335 S\n0.333332 0.666666 0.660680 S\n0.666666 0.333332 0.803618 S\n0.666666 0.333332 0.375009 S\n0.333332 0.666666 0.446387 S\n0.333332 0.666666 0.874977 S\n",
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"spacegroup": 156
},
{
"id": "jvasp-24675",
"created_at": "2022-09-04T14:37:14.208235Z",
"updated_at": "2022-09-04T14:37:14.208264Z",
"structure_string": "H16 N2 F10\n1.0\n5.769614 -0.000000 -2.543393\n-1.121192 5.659627 -2.543393\n0.103302 0.125775 8.050138\nH N F\n16 2 10\ndirect\n0.929128 0.672736 0.661624 H\n0.564587 0.797518 0.378659 H\n0.581140 0.064588 0.878658 H\n0.814070 0.081140 0.378658 H\n0.185929 0.918859 0.621342 H\n0.702482 0.685929 0.121342 H\n0.418859 0.935413 0.121342 H\n0.435412 0.202482 0.621342 H\n0.297517 0.314070 0.878658 H\n0.827263 0.767504 0.838377 H\n0.011112 0.570871 0.838376 H\n0.070871 0.327264 0.338376 H\n0.732495 0.488887 0.661624 H\n0.172736 0.232495 0.161624 H\n0.988887 0.429129 0.161624 H\n0.267504 0.511112 0.338376 H\n0.874999 0.625000 0.750000 N\n0.125000 0.375000 0.250000 N\n0.940034 0.220919 0.464352 F\n0.243431 0.440034 0.964352 F\n0.720919 0.024317 0.964352 F\n0.524317 0.743432 0.464352 F\n0.475682 0.256568 0.535648 F\n0.756568 0.559966 0.035649 F\n0.279080 0.975683 0.035649 F\n0.374999 0.124999 0.750000 F\n0.059966 0.779080 0.535649 F\n0.625000 0.875000 0.250001 F\n",
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{
"id": "jvasp-49551",
"created_at": "2022-09-04T14:37:15.077390Z",
"updated_at": "2022-09-04T14:37:15.077410Z",
"structure_string": "Zn4 Cr8 O16\n1.0\n5.066235 0.000000 0.000000\n0.000000 5.856329 0.000000\n0.000000 0.000000 10.163358\nZn Cr O\n4 8 16\ndirect\n0.860409 0.500000 0.500000 Zn\n0.139592 0.000000 0.000000 Zn\n0.540351 0.500000 0.000000 Zn\n0.459650 0.000000 0.500000 Zn\n0.000000 0.750000 0.750000 Cr\n0.000000 0.250000 0.250000 Cr\n0.000000 0.750000 0.250000 Cr\n0.000000 0.250000 0.750000 Cr\n0.490227 0.500000 0.264207 Cr\n0.509774 0.000000 0.764207 Cr\n0.509774 0.000000 0.235793 Cr\n0.490227 0.500000 0.735793 Cr\n0.666066 0.752388 0.359029 O\n0.333935 0.252388 0.859029 O\n0.333935 0.747612 0.140971 O\n0.333935 0.747612 0.859029 O\n0.333935 0.252388 0.140971 O\n0.666066 0.247612 0.640971 O\n0.810163 0.500000 0.846548 O\n0.855114 0.000000 0.855968 O\n0.189838 0.000000 0.653452 O\n0.189838 0.000000 0.346548 O\n0.144887 0.500000 0.644032 O\n0.144887 0.500000 0.355968 O\n0.666066 0.247612 0.359029 O\n0.855114 0.000000 0.144032 O\n0.810163 0.500000 0.153452 O\n0.666066 0.752388 0.640971 O\n",
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"formula_full": "Zn4 Cr8 O16",
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{
"id": "jvasp-34353",
"created_at": "2022-09-04T14:37:12.986463Z",
"updated_at": "2022-09-04T14:37:12.986483Z",
"structure_string": "Ti4 Mn8 O16\n1.0\n5.940034 0.000000 0.000000\n-0.000000 5.940034 -0.000000\n-0.000000 0.000000 8.459342\nTi Mn O\n4 8 16\ndirect\n0.500000 0.238355 0.000000 Ti\n0.761645 0.500000 0.750000 Ti\n0.238355 0.500000 0.250000 Ti\n0.500000 0.761645 0.500000 Ti\n0.751950 0.751950 0.125000 Mn\n0.248049 0.751950 0.875000 Mn\n0.248049 0.248049 0.625000 Mn\n0.751950 0.248049 0.375000 Mn\n0.249803 0.000000 0.250000 Mn\n0.750196 0.000000 0.750000 Mn\n0.000000 0.249803 0.000000 Mn\n0.000000 0.750196 0.500000 Mn\n0.249805 0.477537 0.010220 O\n0.750194 0.522463 0.510219 O\n0.750194 0.477537 0.989780 O\n0.249805 0.522463 0.489780 O\n0.477537 0.750194 0.260219 O\n0.522463 0.249805 0.760219 O\n0.981340 0.756957 0.735379 O\n0.981340 0.243042 0.764620 O\n0.756957 0.981340 0.514620 O\n0.756957 0.018659 -0.014620 O\n0.243042 0.981340 0.485379 O\n0.018659 0.756957 0.264620 O\n0.477537 0.249805 0.239780 O\n0.243042 0.018659 1.014620 O\n0.018659 0.243042 0.235380 O\n0.522463 0.750194 0.739780 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 4.934464608937499,
"density_atomic": 0.09380880127310166,
"volume": 298.4794562983996,
"volume_molar": 6.4195903564186825,
"formula_full": "Ti4 Mn8 O16",
"formula_reduced": "TiMn2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.265065259441708,
"spacegroup": 95
},
{
"id": "jvasp-119179",
"created_at": "2022-09-04T14:38:50.170111Z",
"updated_at": "2022-09-04T14:38:50.170136Z",
"structure_string": "K3 Ag9 Sb4 S12\n1.0\n8.980499 0.040403 -3.534032\n-4.153214 7.962525 -3.534032\n-0.024370 -0.040403 9.650810\nK Ag Sb S\n3 9 4 12\ndirect\n0.000000 0.000000 0.000000 K\n0.669426 0.669425 0.000000 K\n0.330574 0.330574 0.000000 K\n0.359823 0.504898 0.521704 Ag\n0.983195 0.838119 0.478296 Ag\n0.516605 0.004033 0.173765 Ag\n0.830268 0.342840 0.826235 Ag\n0.657160 0.483394 0.487428 Ag\n0.995967 0.169732 0.512572 Ag\n0.495102 0.016805 0.854925 Ag\n0.161881 0.640176 0.145075 Ag\n0.250000 0.750000 0.500000 Ag\n0.108411 0.601123 0.734565 Sb\n0.866559 0.373845 0.265435 Sb\n0.398877 0.133442 0.507288 Sb\n0.626155 0.891589 0.492712 Sb\n0.581504 0.808178 0.695717 S\n0.112462 0.885786 0.304283 S\n0.799917 0.082746 0.203696 S\n0.879050 0.596220 0.796304 S\n0.403779 0.200083 0.282829 S\n0.917254 0.120950 0.717171 S\n0.191822 0.887538 0.773326 S\n0.114213 0.418496 0.226675 S\n0.340996 0.682476 0.017170 S\n0.665308 0.323826 0.982830 S\n0.676174 0.659004 0.341481 S\n0.317524 0.334692 0.658519 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Sb",
"S"
],
"chemical_system": "Ag-K-S-Sb",
"density": 4.722425661388967,
"density_atomic": 0.0406287809346205,
"volume": 689.1666290715779,
"volume_molar": 14.82235159772768,
"formula_full": "K3 Ag9 Sb4 S12",
"formula_reduced": "K3Ag9(SbS3)4",
"formula_anonymous": "A3B4C9D12",
"energy_above_hull": 1.082565847857143,
"spacegroup": 82
}
]
}