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{
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"results": [
{
"id": "jvasp-112116",
"created_at": "2022-09-04T14:38:43.064504Z",
"updated_at": "2022-09-04T14:38:43.064525Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.057142 0.196317 0.482377\n1.391549 4.532208 -0.212011\n-0.359528 0.282863 12.759564\nCd H C O\n1 14 9 4\ndirect\n0.493375 0.269030 0.177079 Cd\n0.121124 0.652768 0.537090 H\n0.260485 0.043001 0.841627 H\n0.857174 0.029099 0.897390 H\n0.054587 0.100713 0.660082 H\n0.644127 0.095093 0.713163 H\n0.715554 0.643794 0.592821 H\n0.825645 0.163162 0.472490 H\n0.547240 0.506455 0.899244 H\n0.145418 0.531245 0.966147 H\n0.338303 0.586484 0.721805 H\n0.928025 0.580241 0.774823 H\n0.518932 0.671814 0.421798 H\n0.366528 0.026968 0.367743 H\n0.426463 0.167046 0.538173 H\n0.394635 0.810359 0.033451 C\n0.301533 0.668195 0.937745 C\n0.115941 0.888694 0.859903 C\n0.078276 0.731278 0.757435 C\n0.675134 0.017624 0.497162 C\n0.863660 0.795962 0.574527 C\n0.589758 0.866703 0.399147 C\n0.891021 0.764317 0.312803 C\n0.903804 0.950084 0.677342 C\n0.280156 0.096073 0.045966 O\n0.102350 0.496460 0.313415 O\n0.932704 0.945114 0.244971 O\n0.591643 0.648358 0.096336 O\n",
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"H",
"C",
"O"
],
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"density_atomic": 0.1204980560043527,
"volume": 232.36889397608678,
"volume_molar": 4.997707813462538,
"formula_full": "Cd1 H14 C9 O4",
"formula_reduced": "CdH14C9O4",
"formula_anonymous": "AB4C9D14",
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"spacegroup": 1
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{
"id": "jvasp-112405",
"created_at": "2022-09-04T14:38:39.955466Z",
"updated_at": "2022-09-04T14:38:39.955486Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n5.867974 0.040253 -0.298586\n-0.157473 6.055480 -0.084399\n-0.028492 0.036834 8.360033\nLi Mn O F\n4 8 12 4\ndirect\n0.209060 0.003244 0.106174 Li\n0.709062 0.503244 0.606171 Li\n0.790941 0.996755 0.893825 Li\n0.290939 0.496754 0.393828 Li\n0.250003 0.749994 0.749998 Mn\n0.749996 0.250005 0.250002 Mn\n0.000001 0.500003 0.000000 Mn\n0.500000 -0.000003 0.500000 Mn\n0.750000 0.750003 0.249995 Mn\n-0.000001 -0.000001 0.500000 Mn\n0.500001 0.500002 0.000001 Mn\n0.249999 0.249996 0.750002 Mn\n0.241778 0.287022 0.979375 O\n0.226733 0.725033 0.975894 O\n0.726724 0.225041 0.475893 O\n0.456778 0.501975 0.764451 O\n0.956774 0.001986 0.264450 O\n0.741783 0.787030 0.479372 O\n0.543222 0.498023 0.235547 O\n0.258216 0.212969 0.520626 O\n0.773267 0.274966 0.024106 O\n0.273278 0.774958 0.524107 O\n0.043225 0.998012 0.735549 O\n0.758223 0.712977 0.020625 O\n0.472882 0.993847 0.233307 F\n0.527118 0.006151 0.766692 F\n0.027114 0.506157 0.266693 F\n0.972886 0.493841 0.733306 F\n",
"nsites": 28,
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"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 4.1097055115471735,
"density_atomic": 0.09425009233678996,
"volume": 297.08193706533234,
"volume_molar": 6.389533008074617,
"formula_full": "Li4 Mn8 O12 F4",
"formula_reduced": "LiMn2O3F",
"formula_anonymous": "ABC2D3",
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"spacegroup": 12
},
{
"id": "jvasp-59008",
"created_at": "2022-09-04T14:38:38.621508Z",
"updated_at": "2022-09-04T14:38:38.621543Z",
"structure_string": "Cu12 Sb4 Se12\n1.0\n7.065150 0.000000 0.000000\n0.000000 7.981656 0.000000\n0.000000 0.000000 10.535971\nCu Sb Se\n12 4 12\ndirect\n0.072015 0.667256 0.250000 Cu\n0.572015 0.832745 0.750000 Cu\n0.927985 0.332745 0.750000 Cu\n0.427985 0.167255 0.250000 Cu\n0.227606 0.096361 0.044268 Cu\n0.727606 0.403639 0.955732 Cu\n0.272394 0.596361 0.455732 Cu\n0.772394 0.903639 0.544267 Cu\n0.772394 0.903639 0.955732 Cu\n0.272394 0.596361 0.044268 Cu\n0.727606 0.403639 0.544267 Cu\n0.227606 0.096361 0.455732 Cu\n0.905793 0.242116 0.250000 Sb\n0.405793 0.257884 0.750000 Sb\n0.594207 0.742117 0.250000 Sb\n0.094207 0.757884 0.750000 Sb\n0.341847 0.846597 0.931672 Se\n0.841847 0.653404 0.068328 Se\n0.658153 0.153404 0.431672 Se\n0.158153 0.346596 0.568328 Se\n0.138811 0.984673 0.250000 Se\n0.638811 0.515327 0.750000 Se\n0.361189 0.484673 0.250000 Se\n0.861189 0.015327 0.750000 Se\n0.658153 0.153404 0.068328 Se\n0.158153 0.346596 0.931672 Se\n0.841847 0.653404 0.431672 Se\n0.341847 0.846597 0.568328 Se\n",
"nsites": 28,
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"elements": [
"Cu",
"Sb",
"Se"
],
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"density": 6.140621571800275,
"density_atomic": 0.04712692157784794,
"volume": 594.1402294598727,
"volume_molar": 12.778557474950185,
"formula_full": "Cu12 Sb4 Se12",
"formula_reduced": "Cu3SbSe3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.7163096500000001,
"spacegroup": 62
},
{
"id": "jvasp-117252",
"created_at": "2022-09-04T14:38:46.922035Z",
"updated_at": "2022-09-04T14:38:46.922070Z",
"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n5.724759 0.029874 -0.021936\n2.831819 4.714080 -1.662303\n0.039490 -0.002534 9.915199\nLi Ti Fe O\n4 2 6 16\ndirect\n0.314744 0.370402 0.561739 Li\n0.814860 0.370430 0.061746 Li\n0.185172 0.629599 0.938258 Li\n0.685231 0.629567 0.438256 Li\n0.749903 0.500037 0.749989 Ti\n0.250123 0.499962 0.250002 Ti\n0.500012 0.000001 0.000002 Fe\n0.250049 0.999991 0.249998 Fe\n0.749944 0.000019 0.750005 Fe\n0.750086 0.999962 0.250002 Fe\n0.249911 0.000034 0.750002 Fe\n-0.000020 -0.000006 0.499998 Fe\n0.113458 0.231962 0.628815 O\n0.345520 0.768014 0.371170 O\n0.845478 0.767996 0.871146 O\n0.886526 0.768009 0.371174 O\n0.386410 0.768115 0.871200 O\n0.613618 0.231895 0.128807 O\n0.154541 0.232003 0.128855 O\n0.604372 0.791431 0.131911 O\n0.384071 0.231920 0.358324 O\n0.883914 0.231998 0.858330 O\n0.895741 0.208561 0.368092 O\n0.395625 0.208573 0.868097 O\n0.615923 0.768083 0.641677 O\n0.104251 0.791438 0.631904 O\n0.654455 0.231996 0.628834 O\n0.116086 0.768008 0.141670 O\n",
"nsites": 28,
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"elements": [
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"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.448671461484615,
"density_atomic": 0.10497878422096474,
"volume": 266.72055889944545,
"volume_molar": 5.736531247422611,
"formula_full": "Li4 Ti2 Fe6 O16",
"formula_reduced": "Li2TiFe3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.9259323452380954,
"spacegroup": 166
},
{
"id": "jvasp-117258",
"created_at": "2022-09-04T14:38:46.994381Z",
"updated_at": "2022-09-04T14:38:46.994408Z",
"structure_string": "Li4 Ti2 Cr6 O16\n1.0\n5.062906 -0.016409 2.910565\n-1.688528 9.578580 2.885704\n-0.019262 0.001965 5.840013\nLi Ti Cr O\n4 2 6 16\ndirect\n0.186847 0.062283 0.124564 Li\n0.686834 0.562282 0.124582 Li\n0.313159 0.437718 0.875435 Li\n0.813162 0.937718 0.875413 Li\n0.750006 0.249999 0.500000 Ti\n0.249996 0.750001 0.499996 Ti\n0.999996 0.499999 0.500005 Cr\n0.500006 0.000001 0.499991 Cr\n0.750004 0.250001 0.000000 Cr\n0.250005 0.250001 0.500000 Cr\n0.249997 0.749999 -0.000002 Cr\n0.749996 0.749999 0.499997 Cr\n0.392102 0.130696 0.714761 O\n0.154528 0.869292 0.738589 O\n0.654523 0.369288 0.738599 O\n0.607903 0.869305 0.285225 O\n0.107905 0.369304 0.285239 O\n0.892092 0.630695 0.714769 O\n0.345467 0.630709 0.261405 O\n0.894681 0.631565 0.263154 O\n0.118798 0.857378 0.261384 O\n0.618806 0.357378 0.261387 O\n0.605315 0.868433 0.736843 O\n0.105319 0.368434 0.736851 O\n0.881205 0.142622 0.738613 O\n0.394688 0.131569 0.263146 O\n0.845483 0.130711 0.261402 O\n0.381194 0.642622 0.738611 O\n",
"nsites": 28,
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],
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"density": 4.04936464623659,
"density_atomic": 0.09874738838635132,
"volume": 283.5518028127426,
"volume_molar": 6.098531676036072,
"formula_full": "Li4 Ti2 Cr6 O16",
"formula_reduced": "Li2TiCr3O8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-119273",
"created_at": "2022-09-04T14:38:47.019479Z",
"updated_at": "2022-09-04T14:38:47.019509Z",
"structure_string": "Li4 Ni6 Sn2 O16\n1.0\n5.810193 0.042623 -0.011131\n-0.044806 5.952090 0.210269\n0.015788 -0.004513 8.315877\nLi Ni Sn O\n4 6 2 16\ndirect\n0.000026 0.238422 0.119194 Li\n0.500020 0.738425 0.619192 Li\n-0.000020 0.761577 0.880808 Li\n0.499973 0.261576 0.380807 Li\n0.250000 0.750000 0.250002 Ni\n-0.000003 0.499999 0.500000 Ni\n0.749997 0.250000 0.750001 Ni\n0.750000 0.749999 0.250001 Ni\n0.500002 0.000002 -0.000000 Ni\n0.250001 0.250002 0.750001 Ni\n-0.000000 -0.000005 0.500001 Sn\n0.500000 0.500002 -0.000001 Sn\n0.000015 0.966410 0.251791 O\n0.731339 0.764906 0.016730 O\n0.231334 0.264902 0.516731 O\n0.499985 0.533591 0.248209 O\n-0.000012 0.033592 0.748211 O\n0.500010 0.466408 0.751790 O\n0.268666 0.235097 0.983270 O\n0.500073 0.029455 0.764758 O\n0.731347 0.235202 0.983304 O\n0.231343 0.735199 0.483306 O\n0.499937 0.970551 0.235243 O\n-0.000076 0.470545 0.735245 O\n0.768650 0.264795 0.516697 O\n0.000064 0.529451 0.264756 O\n0.768660 0.735094 0.483269 O\n0.268658 0.764805 0.016693 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09735445462756794,
"volume": 287.60882187789707,
"volume_molar": 6.185788604165941,
"formula_full": "Li4 Ni6 Sn2 O16",
"formula_reduced": "Li2Ni3SnO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-116907",
"created_at": "2022-09-04T14:38:47.040683Z",
"updated_at": "2022-09-04T14:38:47.040702Z",
"structure_string": "Na12 Co4 O12\n1.0\n4.728952 -0.000000 0.000002\n-0.000000 9.638098 0.000002\n-0.000000 -0.000000 8.407400\nNa Co O\n12 4 12\ndirect\n0.250000 0.605594 -0.000000 Na\n0.250000 0.105594 0.500000 Na\n0.749999 0.394406 -0.000000 Na\n0.749999 0.894406 0.500000 Na\n0.249999 0.381163 0.272798 Na\n0.250001 0.881165 0.772798 Na\n0.750002 0.618837 0.272798 Na\n0.749999 0.118836 0.772799 Na\n0.249999 0.381163 0.727201 Na\n0.250001 0.881162 0.227197 Na\n0.750000 0.618836 0.727203 Na\n0.750001 0.118837 0.227201 Na\n0.750000 0.318331 0.500000 Co\n0.250000 0.181668 -0.000000 Co\n0.750000 0.818334 -0.000000 Co\n0.250000 0.681667 0.500000 Co\n0.250002 0.366630 -0.000000 O\n0.250002 0.866630 0.500000 O\n0.750000 0.633371 -0.000000 O\n0.750001 0.133369 0.500000 O\n0.750000 0.371765 0.302747 O\n0.750000 0.871765 0.802751 O\n0.250000 0.628236 0.302753 O\n0.249999 0.128235 0.802748 O\n0.249999 0.628236 0.697247 O\n0.249999 0.128235 0.197252 O\n0.750000 0.371765 0.697253 O\n0.750000 0.871765 0.197248 O\n",
"nsites": 28,
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],
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"volume": 383.19334159250474,
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"formula_full": "Na12 Co4 O12",
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"spacegroup": 63
},
{
"id": "jvasp-116894",
"created_at": "2022-09-04T14:38:47.125922Z",
"updated_at": "2022-09-04T14:38:47.125952Z",
"structure_string": "Li4 Nb3 Co3 Sn2 O16\n1.0\n5.858245 -0.060429 0.030493\n2.838717 5.124877 0.030493\n-0.029987 -0.017462 10.043654\nLi Nb Co Sn O\n4 3 3 2 16\ndirect\n0.337037 0.337038 0.093874 Li\n0.987732 0.987733 0.006308 Li\n0.978635 0.978636 0.512573 Li\n0.668940 0.668941 0.614684 Li\n0.178977 0.178978 0.785637 Nb\n0.839991 0.354283 0.286943 Nb\n0.354283 0.839992 0.286943 Nb\n0.166997 0.655162 0.785195 Co\n0.810074 0.810075 0.283713 Co\n0.655160 0.166997 0.785195 Co\n0.351500 0.351501 0.514940 Sn\n0.667385 0.667386 0.997201 Sn\n0.839677 0.839679 0.888791 O\n0.839226 0.313189 0.896091 O\n0.659413 0.659414 0.419642 O\n0.507772 0.973891 0.146014 O\n0.973890 0.507773 0.146014 O\n0.172669 0.172670 0.406448 O\n0.032659 0.487430 0.658176 O\n0.484834 0.484835 0.676629 O\n0.166957 0.680617 0.400228 O\n-0.000899 -0.000899 0.190690 O\n-0.004793 -0.004793 0.693634 O\n0.338713 0.338714 0.901364 O\n0.515288 0.515288 0.160750 O\n0.680616 0.166958 0.400228 O\n0.487428 0.032660 0.658176 O\n0.313188 0.839228 0.896091 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.34787262253355,
"density_atomic": 0.09232766616394018,
"volume": 303.26771122192383,
"volume_molar": 6.5225744462194895,
"formula_full": "Li4 Nb3 Co3 Sn2 O16",
"formula_reduced": "Li4Nb3Co3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
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"spacegroup": 8
},
{
"id": "jvasp-116900",
"created_at": "2022-09-04T14:38:47.219976Z",
"updated_at": "2022-09-04T14:38:47.219999Z",
"structure_string": "Li4 Fe4 B4 O16\n1.0\n4.301908 -0.000000 0.000000\n0.000000 5.715000 0.000000\n-0.000000 -0.000000 9.847243\nLi Fe B O\n4 4 4 16\ndirect\n0.478670 0.250000 0.725024 Li\n0.978670 0.750000 0.774975 Li\n0.021331 0.250000 0.225024 Li\n0.521331 0.750000 0.274976 Li\n-0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.586341 0.250000 0.415131 B\n0.086341 0.750000 0.084869 B\n0.913660 0.250000 0.915131 B\n0.413659 0.750000 0.584868 B\n0.720814 0.462095 0.357222 O\n0.720814 0.037905 0.357222 O\n0.220814 0.962095 0.142778 O\n0.220814 0.537905 0.142778 O\n0.746640 0.750000 0.079344 O\n0.752414 0.250000 0.059469 O\n0.247587 0.750000 0.940531 O\n0.753361 0.750000 0.579344 O\n0.779187 0.462095 0.857222 O\n0.779187 0.037905 0.857222 O\n0.279187 0.537905 0.642777 O\n0.279187 0.962095 0.642777 O\n0.246640 0.250000 0.420656 O\n0.747587 0.250000 0.559468 O\n0.253360 0.250000 0.920656 O\n0.252414 0.750000 0.440531 O\n",
"nsites": 28,
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],
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"density": 3.775013165488036,
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"volume": 242.0984496075655,
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"formula_full": "Li4 Fe4 B4 O16",
"formula_reduced": "LiFeBO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-111706",
"created_at": "2022-09-04T14:38:38.073817Z",
"updated_at": "2022-09-04T14:38:38.073841Z",
"structure_string": "Li8 Mn2 Ge4 S14\n1.0\n9.097344 0.013842 0.638857\n6.632948 6.226222 0.638857\n-0.032032 -0.012707 10.102776\nLi Mn Ge S\n8 2 4 14\ndirect\n0.568658 0.271505 0.292995 Li\n0.271506 0.568657 0.792996 Li\n0.025037 0.679683 0.140177 Li\n0.679684 0.025036 0.640177 Li\n0.975806 0.305970 0.218693 Li\n0.305971 0.975805 0.718693 Li\n0.894675 0.529704 0.858076 Li\n0.529705 0.894674 0.358076 Li\n0.818837 0.169330 0.940004 Mn\n0.169331 0.818836 0.440004 Mn\n0.396417 0.741597 0.079339 Ge\n0.741598 0.396416 0.579339 Ge\n0.448264 0.117752 0.018821 Ge\n0.117753 0.448264 0.518821 Ge\n0.568126 0.190754 0.853096 S\n0.508677 0.846522 0.926846 S\n0.846523 0.508676 0.426846 S\n0.678203 0.391571 0.129090 S\n0.391572 0.678203 0.629090 S\n0.271646 0.925786 0.265500 S\n0.925787 0.271645 0.765500 S\n0.143448 0.796361 0.985828 S\n0.796362 0.143446 0.485828 S\n0.652445 0.983039 0.192028 S\n0.983041 0.652444 0.692028 S\n0.098959 0.394943 0.052534 S\n0.394944 0.098958 0.552534 S\n0.190755 0.568125 0.353096 S\n",
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],
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"formula_full": "Li8 Mn2 Ge4 S14",
"formula_reduced": "Li4MnGe2S7",
"formula_anonymous": "AB2C4D7",
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},
{
"id": "jvasp-117279",
"created_at": "2022-09-04T14:38:47.256472Z",
"updated_at": "2022-09-04T14:38:47.256494Z",
"structure_string": "Li4 Ni6 Sn2 O16\n1.0\n5.806654 0.000000 0.000000\n-2.903327 5.028710 0.000000\n-0.000000 -0.000000 9.476511\nLi Ni Sn O\n4 6 2 16\ndirect\n0.333333 0.666667 0.893032 Li\n0.000000 0.000000 0.995125 Li\n0.000000 0.000000 0.495125 Li\n0.666666 0.333333 0.393032 Li\n0.830307 0.660617 0.715004 Ni\n0.339383 0.169692 0.715004 Ni\n0.830307 0.169692 0.715004 Ni\n0.169692 0.339383 0.215004 Ni\n0.169692 0.830308 0.215004 Ni\n0.660616 0.830308 0.215004 Ni\n0.333333 0.666667 0.493425 Sn\n0.666666 0.333333 0.993425 Sn\n0.312689 0.156344 0.102418 O\n0.843655 0.687311 0.102418 O\n0.666666 0.333333 0.611160 O\n0.515582 0.031165 0.833308 O\n0.515582 0.484417 0.833308 O\n0.687310 0.843656 0.602418 O\n0.484417 0.515583 0.333308 O\n0.031165 0.515583 0.333308 O\n0.156344 0.312689 0.602418 O\n0.000000 0.000000 0.806256 O\n0.000000 0.000000 0.306256 O\n0.333333 0.666667 0.111160 O\n0.968834 0.484417 0.833308 O\n0.156344 0.843656 0.602418 O\n0.484417 0.968835 0.333308 O\n0.843655 0.156344 0.102418 O\n",
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],
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{
"id": "jvasp-120450",
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"formula_reduced": "DyMoBrO4",
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]
}