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{
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"results": [
{
"id": "jvasp-106661",
"created_at": "2022-09-04T14:38:45.807236Z",
"updated_at": "2022-09-04T14:38:45.807262Z",
"structure_string": "Nd2 P2 Os4 C2\n1.0\n5.894141 -0.005473 0.000000\n-4.569614 3.722842 0.000000\n-0.000000 -0.000000 7.156184\nNd P Os C\n2 2 4 2\ndirect\n0.545653 0.454348 0.250000 Nd\n0.454348 0.545652 0.750000 Nd\n0.270206 0.729794 0.250000 P\n0.729794 0.270206 0.750000 P\n0.832787 0.167214 0.053125 Os\n0.167214 0.832786 0.946875 Os\n0.167214 0.832786 0.553124 Os\n0.832787 0.167214 0.446875 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"formula_full": "Nd2 P2 Os4 C2",
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{
"id": "jvasp-112826",
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"updated_at": "2022-09-04T14:38:42.862827Z",
"structure_string": "Li4 Mn5 Fe1 O12\n1.0\n4.863325 -0.030179 0.199254\n-2.422810 4.216969 0.199254\n0.410347 0.703965 9.930422\nLi Mn Fe O\n4 5 1 12\ndirect\n0.915389 0.245384 0.241145 Li\n0.754615 0.084609 0.758854 Li\n0.245384 0.915390 0.241145 Li\n0.084610 0.754615 0.758854 Li\n0.833233 0.166766 0.500000 Mn\n0.336752 0.663248 -0.000000 Mn\n0.663247 0.336752 -0.000000 Mn\n0.166767 0.833233 0.499999 Mn\n0.500000 0.499999 0.499999 Mn\n0.000000 0.000000 0.000000 Fe\n-0.029864 0.627184 0.107151 O\n0.706907 0.706907 0.890695 O\n0.372816 0.029863 0.892848 O\n0.199089 0.536367 0.391559 O\n0.873443 0.873443 0.391294 O\n0.029864 0.372815 0.892848 O\n0.463633 0.800910 0.608440 O\n0.800910 0.463632 0.608440 O\n0.627184 -0.029864 0.107151 O\n0.293092 0.293092 0.109304 O\n0.536367 0.199089 0.391559 O\n0.126556 0.126556 0.608705 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mn",
"Fe",
"O"
],
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"density_atomic": 0.10914723037926959,
"volume": 201.5626042324064,
"volume_molar": 5.5174471574532875,
"formula_full": "Li4 Mn5 Fe1 O12",
"formula_reduced": "Li4Mn5FeO12",
"formula_anonymous": "AB4C5D12",
"energy_above_hull": 3.1640697139498437,
"spacegroup": 12
},
{
"id": "jvasp-112823",
"created_at": "2022-09-04T14:38:42.842009Z",
"updated_at": "2022-09-04T14:38:42.842033Z",
"structure_string": "Li3 Fe2 Co2 O8\n1.0\n4.896932 -0.045092 2.823791\n-1.617481 4.639925 2.850647\n0.000304 0.035879 5.702982\nLi Fe Co O\n3 2 2 8\ndirect\n0.000000 0.500001 -0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500001 0.500000 Li\n-0.000000 0.500001 0.500000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.000000 0.000000 0.000000 Co\n-0.000000 0.000000 0.500000 Co\n0.240140 0.216088 0.018898 O\n0.237585 0.762423 0.019888 O\n0.216084 0.240145 0.524853 O\n0.240717 0.759267 0.483275 O\n0.759282 0.240734 0.516724 O\n0.783915 0.759857 0.475146 O\n0.762415 0.237578 0.980112 O\n0.759859 0.783913 0.981101 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.889728610592768,
"density_atomic": 0.11673603920402663,
"volume": 128.49502263635648,
"volume_molar": 5.158767421836833,
"formula_full": "Li3 Fe2 Co2 O8",
"formula_reduced": "Li3Fe2(CoO4)2",
"formula_anonymous": "A2B2C3D8",
"energy_above_hull": 2.7716640533333337,
"spacegroup": 12
},
{
"id": "jvasp-112179",
"created_at": "2022-09-04T14:38:45.813101Z",
"updated_at": "2022-09-04T14:38:45.813133Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.801988 -0.090769 -0.679527\n-1.033444 4.143239 -0.014777\n-0.484409 0.013960 11.781195\nCd H C O\n1 10 7 4\ndirect\n0.245282 0.228645 0.807936 Cd\n0.603463 0.555512 0.409175 H\n0.418876 0.539928 0.182586 H\n0.961778 0.448322 0.199745 H\n0.109476 -0.004938 0.308722 H\n0.569430 0.066579 0.297315 H\n0.324348 0.038934 0.074528 H\n0.866025 0.938645 0.092726 H\n0.833597 0.052819 0.533799 H\n0.401524 0.119580 0.513450 H\n0.148263 0.510832 0.422919 H\n0.482481 0.784933 0.637854 C\n0.541675 0.923711 0.522759 C\n0.401837 0.691861 0.414813 C\n0.323213 0.871531 0.303246 C\n0.198850 0.650474 0.192509 C\n0.092773 0.836114 0.084010 C\n0.960095 0.620276 0.973667 C\n0.697970 0.365643 0.971095 O\n0.631681 0.975184 0.730308 O\n0.273805 0.503532 0.639902 O\n0.116817 0.693703 0.887729 O\n",
"nsites": 22,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.4534104744855787,
"density_atomic": 0.1201366598818096,
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"volume_molar": 5.012741960634313,
"formula_full": "Cd1 H10 C7 O4",
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"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.349114261363637,
"spacegroup": 1
},
{
"id": "jvasp-112200",
"created_at": "2022-09-04T14:38:45.567078Z",
"updated_at": "2022-09-04T14:38:45.567095Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.906190 0.102083 0.746012\n1.164504 4.371069 0.513901\n-0.033334 0.177806 16.905738\nCd H C O\n1 20 12 4\ndirect\n-0.023065 0.154599 0.861819 Cd\n0.732003 0.058567 0.507194 H\n0.898037 0.548606 0.589001 H\n0.728812 0.295392 0.025728 H\n0.538043 0.295330 0.208011 H\n0.713049 0.966716 0.151837 H\n0.706591 0.628093 0.288248 H\n0.287335 0.588314 0.335203 H\n0.808087 0.578971 0.439111 H\n0.358385 0.593777 0.474688 H\n0.513514 0.656996 0.068021 H\n0.441905 0.580210 0.622039 H\n0.005618 0.457581 0.135153 H\n0.180738 0.120471 0.081953 H\n0.998830 0.109927 0.265746 H\n0.175112 0.789720 0.207445 H\n0.605190 0.097029 0.361880 H\n0.158717 0.100260 0.396848 H\n0.824900 0.044138 0.651729 H\n0.371722 0.084054 0.682973 H\n0.277462 0.087490 0.539831 H\n0.283468 0.569553 0.971576 C\n0.470208 0.459138 0.044620 C\n0.255492 0.291704 0.110321 C\n0.462932 0.127269 0.178498 C\n0.250706 0.948319 0.240310 C\n0.430841 0.760796 0.310550 C\n0.633923 0.716014 0.602183 C\n0.540559 0.739419 0.455258 C\n0.541972 0.919782 0.525746 C\n0.629992 0.909642 0.670225 C\n0.719882 0.734959 0.749407 C\n0.429809 0.945884 0.380481 C\n0.359345 0.388324 0.914045 O\n0.610155 0.880699 0.813973 O\n0.910942 0.455278 0.747860 O\n0.053335 0.832236 0.971818 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 1.9743298860459937,
"density_atomic": 0.12912358236539595,
"volume": 286.5471924043806,
"volume_molar": 4.663858181194548,
"formula_full": "Cd1 H20 C12 O4",
"formula_reduced": "CdH20(C3O)4",
"formula_anonymous": "AB4C12D20",
"energy_above_hull": 4.595764966216217,
"spacegroup": 1
},
{
"id": "jvasp-111336",
"created_at": "2022-09-04T14:38:47.108021Z",
"updated_at": "2022-09-04T14:38:47.108032Z",
"structure_string": "Ti3 Nb1 Al2 C2\n1.0\n3.077924 -0.000000 0.000000\n-1.538962 2.665560 0.000000\n0.000000 0.000000 13.792204\nTi Nb Al C\n3 1 2 2\ndirect\n0.333333 0.666667 0.587307 Ti\n0.333333 0.666667 0.915955 Ti\n0.666666 0.333333 0.082828 Ti\n0.666666 0.333333 0.410891 Nb\n0.666666 0.333333 0.751986 Al\n0.333333 0.666667 0.246045 Al\n0.000000 0.000000 0.505855 C\n0.000000 0.000000 0.999134 C\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ti",
"Nb",
"Al",
"C"
],
"chemical_system": "Al-C-Nb-Ti",
"density": 4.61507194627828,
"density_atomic": 0.07069846102869334,
"volume": 113.15663571167636,
"volume_molar": 8.518064852296973,
"formula_full": "Ti3 Nb1 Al2 C2",
"formula_reduced": "Ti3Nb(AlC)2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 4.63169,
"spacegroup": 156
},
{
"id": "jvasp-112196",
"created_at": "2022-09-04T14:38:45.813416Z",
"updated_at": "2022-09-04T14:38:45.813427Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.019901 0.110565 0.402712\n0.895008 4.249393 0.273169\n-0.085899 0.083105 13.094470\nCd H C O\n1 14 9 4\ndirect\n0.960363 0.093518 0.813894 Cd\n0.548927 0.171730 0.451171 H\n0.224701 0.769371 0.169128 H\n0.661677 0.718288 0.126766 H\n0.403143 0.715105 0.362869 H\n0.832440 0.666244 0.313927 H\n0.970108 0.116009 0.395295 H\n0.030929 0.591384 0.489706 H\n0.207748 0.271967 0.084499 H\n0.645560 0.206396 0.046651 H\n0.358022 0.243746 0.268261 H\n0.790333 0.186311 0.222931 H\n0.403944 0.819866 0.547618 H\n0.402274 0.461027 0.619053 H\n0.011441 0.244826 0.565270 H\n0.325087 0.570972 0.961015 C\n0.415006 0.394601 0.062229 C\n0.461366 0.589461 0.150586 C\n0.560537 0.371320 0.245060 C\n0.859995 0.437161 0.518287 C\n0.750461 0.297731 0.425972 C\n0.565220 0.619682 0.588556 C\n0.675341 0.743007 0.681683 C\n0.632968 0.535628 0.337405 C\n0.110337 0.841502 0.963044 O\n0.936344 0.588205 0.725935 O\n0.510644 0.013307 0.714537 O\n0.450052 0.438584 0.877841 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-Cd-H-O",
"density": 2.228912416338788,
"density_atomic": 0.12586030399409573,
"volume": 222.46887311914895,
"volume_molar": 4.784781673721769,
"formula_full": "Cd1 H14 C9 O4",
"formula_reduced": "CdH14C9O4",
"formula_anonymous": "AB4C9D14",
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"spacegroup": 1
},
{
"id": "jvasp-116821",
"created_at": "2022-09-04T14:38:45.891398Z",
"updated_at": "2022-09-04T14:38:45.891414Z",
"structure_string": "Li6 Mn6 O6 F10\n1.0\n5.125403 0.001523 2.710348\n-1.927182 9.762333 -2.550601\n0.073931 -0.000626 6.059675\nLi Mn O F\n6 6 6 10\ndirect\n0.183644 0.568078 0.199397 Li\n0.676767 0.065978 0.713250 Li\n0.883531 0.613783 0.843712 Li\n0.379674 0.110865 0.351545 Li\n-0.001223 0.014926 0.018763 Li\n0.503686 0.517810 0.511802 Li\n0.937107 0.311824 0.438007 Mn\n0.921320 0.307421 0.944226 Mn\n0.422157 0.807593 0.443976 Mn\n0.437763 0.812324 0.937055 Mn\n0.441972 0.307481 0.944237 Mn\n0.942288 0.808081 0.442234 Mn\n0.078836 0.695984 0.532235 O\n0.577441 0.196684 0.041542 O\n0.310377 0.903881 0.279971 O\n0.567880 0.720978 0.590635 O\n0.071190 0.216804 0.075013 O\n0.804722 0.408499 0.798664 O\n0.315840 0.450591 0.307970 F\n0.301553 0.429493 0.826731 F\n0.799895 0.931269 0.335396 F\n0.557019 0.685543 0.041491 F\n0.052126 0.174305 0.562569 F\n0.088212 0.685737 0.038099 F\n0.560454 0.174183 0.561941 F\n0.826866 0.450109 0.306888 F\n0.320163 0.939891 0.829920 F\n0.788737 0.939869 0.832727 F\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.6228028788598485,
"density_atomic": 0.09294369550413176,
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"formula_full": "Li6 Mn6 O6 F10",
"formula_reduced": "Li3Mn3O3F5",
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"spacegroup": 8
},
{
"id": "jvasp-112147",
"created_at": "2022-09-04T14:38:45.557553Z",
"updated_at": "2022-09-04T14:38:45.557585Z",
"structure_string": "Zr1 H6 C5 O4\n1.0\n3.450793 -0.032825 -0.138415\n-0.724061 4.595996 -1.250929\n0.218840 -0.152503 9.101403\nZr H C O\n1 6 5 4\ndirect\n0.171490 0.207740 0.278680 Zr\n0.756404 0.355739 0.968276 H\n0.223257 0.304529 0.910165 H\n0.905151 0.857752 0.687332 H\n0.451662 0.923733 0.745754 H\n0.602645 0.434409 0.705224 H\n0.070030 0.369048 0.652372 H\n0.521427 0.864692 0.507561 C\n0.677765 0.985616 0.670346 C\n0.132046 0.739920 0.942272 C\n0.833835 0.312316 0.722878 C\n0.977105 0.416223 0.892260 C\n0.599060 0.017246 0.409716 O\n0.304967 0.616076 0.467069 O\n0.107641 0.859998 0.085289 O\n0.700256 0.343289 0.217093 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zr",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zr",
"density": 2.5592078521343393,
"density_atomic": 0.11141672961378508,
"volume": 143.60500488088633,
"volume_molar": 5.4050597077074025,
"formula_full": "Zr1 H6 C5 O4",
"formula_reduced": "ZrH6C5O4",
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"energy_above_hull": 4.596922406249999,
"spacegroup": 1
},
{
"id": "jvasp-107545",
"created_at": "2022-09-04T14:38:47.116200Z",
"updated_at": "2022-09-04T14:38:47.116220Z",
"structure_string": "Mn1 Cu2 Sb1 O4\n1.0\n3.291403 -0.000000 0.000000\n-1.645701 2.850439 0.000000\n-0.000000 -0.000000 11.735024\nMn Cu Sb O\n1 2 1 4\ndirect\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.268302 Cu\n0.666666 0.333333 0.731698 Cu\n0.000000 0.000000 0.000000 Sb\n0.333333 0.666667 0.423292 O\n0.666666 0.333333 0.576707 O\n0.666666 0.333333 0.888765 O\n0.333333 0.666667 0.111235 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.547143990111987,
"density_atomic": 0.07266297797684144,
"volume": 110.09733185652941,
"volume_molar": 8.287770371755654,
"formula_full": "Mn1 Cu2 Sb1 O4",
"formula_reduced": "MnCu2SbO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.003897280172414,
"spacegroup": 164
},
{
"id": "jvasp-120742",
"created_at": "2022-09-04T14:38:52.148025Z",
"updated_at": "2022-09-04T14:38:52.148039Z",
"structure_string": "Li1 Mn5 Cu2 O12\n1.0\n4.987137 -0.078421 -0.320065\n2.169687 4.491119 0.320064\n-0.009678 0.015697 9.041874\nLi Mn Cu O\n1 5 2 12\ndirect\n0.920451 0.920452 0.750000 Li\n0.082705 0.082705 0.250000 Mn\n0.425049 0.425050 0.250000 Mn\n0.575653 0.575654 0.750000 Mn\n0.512188 -0.003835 0.511088 Mn\n-0.003836 0.512189 0.988912 Mn\n0.243983 0.243984 0.750000 Cu\n0.752890 0.752891 0.250000 Cu\n0.665807 0.799795 0.885597 O\n0.762486 0.415835 0.141812 O\n0.748517 0.089989 0.358678 O\n0.415835 0.762486 0.358188 O\n0.552008 0.262581 0.635882 O\n0.089989 0.748518 0.141322 O\n0.262580 0.552009 0.864118 O\n0.316600 0.188418 0.122236 O\n0.915882 0.269694 0.860776 O\n0.188417 0.316600 0.377764 O\n0.269693 0.915883 0.639223 O\n0.799794 0.665808 0.614403 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.889595203807331,
"density_atomic": 0.09803577517987634,
"volume": 204.0071592569543,
"volume_molar": 6.142799145465579,
"formula_full": "Li1 Mn5 Cu2 O12",
"formula_reduced": "LiMn5(CuO6)2",
"formula_anonymous": "AB2C5D12",
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},
{
"id": "jvasp-113233",
"created_at": "2022-09-04T14:38:45.645436Z",
"updated_at": "2022-09-04T14:38:45.645468Z",
"structure_string": "Li4 Cr5 Bi1 O12\n1.0\n5.146005 0.000058 -0.783286\n2.572960 4.499638 -0.391642\n-0.242907 0.000098 9.982526\nLi Cr Bi O\n4 5 1 12\ndirect\n0.246345 0.335175 0.737147 Li\n0.418448 0.335231 0.262841 Li\n0.581584 0.664764 0.737183 Li\n0.753617 0.664823 0.262804 Li\n0.163852 0.672291 0.499997 Cr\n0.666568 0.666848 -0.000016 Cr\n0.333421 0.333147 -0.000016 Cr\n0.836113 0.327769 0.499995 Cr\n0.500006 -0.000012 0.499996 Cr\n0.000022 0.000011 0.000084 Bi\n0.961653 0.391440 0.884424 O\n0.429833 -0.000294 0.115466 O\n0.646772 0.391570 0.115580 O\n0.867061 0.657768 0.600908 O\n0.209732 -0.000005 0.601720 O\n0.037790 0.608647 0.115571 O\n0.475156 0.657781 0.399083 O\n0.132889 0.342286 0.399105 O\n0.353429 0.608782 0.884433 O\n0.570590 -0.000291 0.884537 O\n0.524821 0.342284 0.600889 O\n0.790275 -0.000001 0.398272 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-Li-O",
"density": 4.966111264807617,
"density_atomic": 0.09553198120074746,
"volume": 230.28937245392194,
"volume_molar": 6.303795529316293,
"formula_full": "Li4 Cr5 Bi1 O12",
"formula_reduced": "Li4Cr5BiO12",
"formula_anonymous": "AB4C5D12",
"energy_above_hull": 3.1739087863636364,
"spacegroup": 12
}
]
}