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{
"id": "jvasp-112441",
"created_at": "2022-09-04T14:38:40.459559Z",
"updated_at": "2022-09-04T14:38:40.459584Z",
"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n4.931558 -0.000000 0.000000\n0.000000 6.279741 0.000000\n-0.000000 -0.000000 8.595314\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.521684 0.260260 0.734137 Li\n0.521684 0.739739 0.734137 Li\n0.910072 0.500000 0.927068 Li\n0.410072 0.000000 0.072932 Li\n0.021684 0.760260 0.265863 Li\n0.021684 0.239740 0.265863 Li\n0.519179 0.500000 0.359100 Fe\n0.019179 0.000000 0.640900 Fe\n0.029715 0.500000 0.584621 P\n0.529716 0.000000 0.415379 P\n0.947749 0.000000 0.968023 C\n0.447748 0.500000 0.031976 C\n0.933098 0.500000 0.411325 O\n0.343985 0.500000 0.584619 O\n0.416260 0.805459 0.324673 O\n0.416260 0.194540 0.324673 O\n0.653740 0.500000 0.126929 O\n0.200892 0.500000 0.081120 O\n0.916260 0.305460 0.675327 O\n0.503833 0.500000 0.883930 O\n0.700892 0.000000 0.918879 O\n0.153740 0.000000 0.873070 O\n0.916260 0.694540 0.675327 O\n0.433098 0.000000 0.588675 O\n0.003832 0.000000 0.116069 O\n0.843985 0.000000 0.415381 O\n",
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"Fe",
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],
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"density_atomic": 0.09767551816387228,
"volume": 266.18747961366586,
"volume_molar": 6.165455656858177,
"formula_full": "Li6 Fe2 P2 C2 O14",
"formula_reduced": "Li3FePCO7",
"formula_anonymous": "ABCD3E7",
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"spacegroup": 31
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{
"id": "jvasp-7112",
"created_at": "2022-09-04T14:38:32.699726Z",
"updated_at": "2022-09-04T14:38:32.699758Z",
"structure_string": "H6 Pb1 C1 I3 N1\n1.0\n6.354692 0.000341 0.095357\n-0.000018 6.290642 -0.000397\n0.096862 0.000010 6.388279\nH Pb C I N\n6 1 1 3 1\ndirect\n0.423496 0.499856 0.277048 H\n0.305156 0.643295 0.494044 H\n0.305142 0.356626 0.494147 H\n0.688810 0.634009 0.513603 H\n0.688802 0.365861 0.513690 H\n0.581650 0.500028 0.715438 H\n0.954741 0.999908 0.981867 Pb\n0.392746 0.499932 0.446872 C\n0.911627 0.999941 0.479387 I\n0.922743 0.499905 0.017545 I\n0.441417 0.999860 0.939976 I\n0.599445 0.499958 0.553518 N\n",
"nsites": 12,
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"elements": [
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"C",
"I",
"N"
],
"chemical_system": "C-H-I-N-Pb",
"density": 4.032284475959532,
"density_atomic": 0.04700095890168342,
"volume": 255.3139399794288,
"volume_molar": 12.81280403788593,
"formula_full": "H6 Pb1 C1 I3 N1",
"formula_reduced": "H6PbCI3N",
"formula_anonymous": "ABCD3E6",
"energy_above_hull": 2.603956074583334,
"spacegroup": 6
},
{
"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,
"nelements": 5,
"elements": [
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"Nb",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-Nb-O-Sn",
"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",
"energy_above_hull": 3.0682310821428573,
"spacegroup": 8
},
{
"id": "jvasp-112663",
"created_at": "2022-09-04T14:38:43.138097Z",
"updated_at": "2022-09-04T14:38:43.138114Z",
"structure_string": "Mn1 Cd1 Cu4 Sn2 Se8\n1.0\n6.467969 -0.009862 2.917236\n3.836337 5.207421 2.917236\n0.003775 0.001904 11.686806\nMn Cd Cu Sn Se\n1 1 4 2 8\ndirect\n0.998897 0.001104 0.000000 Mn\n0.001863 -0.001862 0.500000 Cd\n0.749532 0.747343 0.879134 Cu\n0.749502 0.753711 0.370814 Cu\n0.252657 0.250470 0.120867 Cu\n0.246289 0.250499 0.629187 Cu\n0.501155 0.500464 0.753605 Sn\n0.499536 0.498846 0.246395 Sn\n0.605861 0.111578 0.699927 Se\n0.622466 0.105963 0.185616 Se\n0.104179 0.627618 0.947004 Se\n0.113471 0.600234 0.443848 Se\n0.372382 0.895822 0.052996 Se\n0.399767 0.886530 0.556153 Se\n0.888422 0.394140 0.300074 Se\n0.894038 0.377534 0.814384 Se\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Mn",
"Cd",
"Cu",
"Sn",
"Se"
],
"chemical_system": "Cd-Cu-Mn-Se-Sn",
"density": 5.439478894533026,
"density_atomic": 0.04060929039702039,
"volume": 393.9985122511267,
"volume_molar": 14.829465625042936,
"formula_full": "Mn1 Cd1 Cu4 Sn2 Se8",
"formula_reduced": "MnCdCu4(SnSe4)2",
"formula_anonymous": "ABC2D4E8",
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"spacegroup": 5
},
{
"id": "jvasp-31243",
"created_at": "2022-09-04T14:38:32.364092Z",
"updated_at": "2022-09-04T14:38:32.364118Z",
"structure_string": "K2 Na1 Ti1 O1 F5\n1.0\n5.912642 -0.014049 0.019867\n2.944154 5.099424 0.000000\n2.968487 1.685759 4.827652\nK Na Ti O F\n2 1 1 1 5\ndirect\n0.256716 0.243284 0.256716 K\n0.756716 0.743284 0.756716 K\n0.500930 0.499069 0.500931 Na\n0.019223 0.980776 0.019223 Ti\n0.223596 0.776404 0.223596 O\n0.226375 0.238648 0.761352 F\n0.226374 0.773625 0.761352 F\n0.761351 0.238648 0.226375 F\n0.761351 0.773625 0.226375 F\n0.767368 0.232632 0.767368 F\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Na",
"Ti",
"O",
"F"
],
"chemical_system": "F-K-Na-O-Ti",
"density": 2.9666471791631888,
"density_atomic": 0.06870188488923204,
"volume": 145.5564140070245,
"volume_molar": 8.765612136711372,
"formula_full": "K2 Na1 Ti1 O1 F5",
"formula_reduced": "K2NaTiOF5",
"formula_anonymous": "ABCD2E5",
"energy_above_hull": 0.0286558245833332,
"spacegroup": 107
},
{
"id": "jvasp-119375",
"created_at": "2022-09-04T14:38:31.895468Z",
"updated_at": "2022-09-04T14:38:31.895494Z",
"structure_string": "Li6 Mn2 P4 H2 O16\n1.0\n8.330685 0.000000 0.000000\n-0.000000 4.871343 1.192755\n-0.000000 0.087209 7.525702\nLi Mn P H O\n6 2 4 2 16\ndirect\n0.809753 0.065412 0.692441 Li\n0.655477 0.141391 0.377725 Li\n0.155476 0.858608 0.622275 Li\n0.309752 0.934587 0.307559 Li\n0.831758 0.605765 0.970944 Li\n0.331758 0.394235 0.029056 Li\n0.503220 0.761697 0.737859 Mn\n0.003220 0.238303 0.262141 Mn\n0.365640 0.375251 0.464308 P\n0.865640 0.624749 0.535692 P\n0.631859 0.121712 0.029948 P\n0.131858 0.878287 0.970052 P\n0.487431 0.680955 0.225981 H\n0.987432 0.319044 0.774019 H\n0.335479 0.630006 0.539133 O\n0.835479 0.369994 0.460867 O\n0.426469 0.490716 0.255710 O\n0.035125 0.635961 0.088366 O\n0.280292 0.765278 0.886323 O\n0.926469 0.509284 0.744291 O\n0.682342 0.920147 0.912286 O\n0.495122 0.180521 0.566257 O\n0.714865 0.791023 0.557996 O\n0.995122 0.819479 0.433744 O\n0.528701 0.968073 0.196909 O\n0.182342 0.079853 0.087715 O\n0.780292 0.234721 0.113677 O\n0.214865 0.208977 0.442004 O\n0.028701 0.031927 0.803091 O\n0.535125 0.364039 0.911634 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
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"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.9085647924642473,
"density_atomic": 0.09850966045806203,
"volume": 304.53866007153414,
"volume_molar": 6.113248926041901,
"formula_full": "Li6 Mn2 P4 H2 O16",
"formula_reduced": "Li3MnP2HO8",
"formula_anonymous": "ABC2D3E8",
"energy_above_hull": 2.679279749425288,
"spacegroup": 4
},
{
"id": "jvasp-112413",
"created_at": "2022-09-04T14:38:40.058557Z",
"updated_at": "2022-09-04T14:38:40.058575Z",
"structure_string": "Na6 Fe2 P2 C2 O14\n1.0\n6.571960 -0.000000 0.000000\n0.000000 5.134813 0.050044\n-0.000000 -0.009149 9.008351\nNa Fe P C O\n6 2 2 2 14\ndirect\n0.499873 0.248403 0.262696 Na\n-0.000127 0.751596 0.737304 Na\n0.500127 0.751596 0.737304 Na\n0.000127 0.248403 0.262696 Na\n0.750000 0.234228 0.917761 Na\n0.250000 0.765771 0.082238 Na\n0.250000 0.221353 0.645180 Fe\n0.750000 0.778646 0.354820 Fe\n0.250000 0.701141 0.412867 P\n0.750000 0.298858 0.587132 P\n0.250000 0.272226 0.941203 C\n0.750000 0.727773 0.058797 C\n0.250000 0.837408 0.564621 O\n0.750000 0.162591 0.435379 O\n0.561387 0.222201 0.683239 O\n0.061387 0.777799 0.316760 O\n0.438613 0.777799 0.316760 O\n0.938613 0.222201 0.683239 O\n0.250000 0.047127 0.875297 O\n0.250000 0.283938 0.084829 O\n0.750000 0.516301 0.139293 O\n0.250000 0.483698 0.860707 O\n0.750000 0.952872 0.124703 O\n0.250000 0.399646 0.437217 O\n0.750000 0.716061 0.915170 O\n0.750000 0.600353 0.562782 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.0566747742998666,
"density_atomic": 0.08552719051996469,
"volume": 303.99689083591255,
"volume_molar": 7.04120025852392,
"formula_full": "Na6 Fe2 P2 C2 O14",
"formula_reduced": "Na3FePCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.41953403846154,
"spacegroup": 11
},
{
"id": "jvasp-44591",
"created_at": "2022-09-04T14:38:32.350206Z",
"updated_at": "2022-09-04T14:38:32.350245Z",
"structure_string": "Na4 Cr2 C2 S2 O14\n1.0\n0.000000 5.076371 0.036773\n7.240806 0.000000 0.000000\n0.000000 -0.171189 -8.657943\nNa Cr C S O\n4 2 2 2 14\ndirect\n0.758795 -0.002054 0.218458 Na\n0.758795 0.502054 0.218458 Na\n0.241205 0.497947 0.781542 Na\n0.241205 0.002054 0.781542 Na\n0.215417 0.250000 0.365641 Cr\n0.784582 0.750000 0.634359 Cr\n0.278559 0.250000 0.085455 C\n0.721441 0.750000 0.914545 C\n0.280387 0.750000 0.396838 S\n0.719612 0.250000 0.603162 S\n0.525681 0.750000 0.810652 O\n0.798591 0.082226 0.687580 O\n0.798591 0.417774 0.687580 O\n0.162179 0.750000 0.554296 O\n0.422863 0.250000 0.577152 O\n0.577136 0.750000 0.422848 O\n0.046374 0.250000 0.149335 O\n0.201409 0.582226 0.312421 O\n0.201409 0.917775 0.312421 O\n0.474319 0.250000 0.189348 O\n0.953625 0.750000 0.850665 O\n0.687818 0.750000 0.057533 O\n0.837820 0.250000 0.445704 O\n0.312181 0.250000 0.942467 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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],
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"density_atomic": 0.07542554589760131,
"volume": 318.19458135023257,
"volume_molar": 7.984218991501547,
"formula_full": "Na4 Cr2 C2 S2 O14",
"formula_reduced": "Na2CrCSO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.7261691583333327,
"spacegroup": 11
},
{
"id": "jvasp-112872",
"created_at": "2022-09-04T14:38:45.090353Z",
"updated_at": "2022-09-04T14:38:45.090380Z",
"structure_string": "Rb2 V4 Fe2 Ag4 O16\n1.0\n4.702581 -0.000173 2.715123\n0.000509 14.848971 0.000209\n-0.000038 -0.000066 5.430104\nRb V Fe Ag O\n2 4 2 4 16\ndirect\n-0.000008 0.002044 0.000001 Rb\n-0.000000 0.497956 -0.000000 Rb\n0.666656 0.141578 0.666669 V\n0.666663 0.632958 0.666666 V\n0.333334 0.358423 0.333331 V\n0.333328 0.867041 0.333333 V\n-0.000004 0.750000 0.000000 Fe\n0.999995 0.250000 -0.000000 Fe\n0.666664 0.871030 0.666666 Ag\n0.666668 0.365442 0.666672 Ag\n0.333328 0.628970 0.333333 Ag\n0.333322 0.134558 0.333328 Ag\n0.742396 0.670453 0.928644 O\n0.756876 0.177219 0.922899 O\n0.328951 0.670452 0.742400 O\n0.320203 0.177217 0.756876 O\n0.071348 0.829546 0.671046 O\n0.077095 0.322782 0.679782 O\n0.257595 0.829547 0.071355 O\n0.333326 0.980803 0.333337 O\n0.671041 0.829547 0.257600 O\n0.679787 0.322783 0.243124 O\n0.666665 0.519197 0.666663 O\n0.666657 0.028259 0.666672 O\n0.922895 0.177218 0.320218 O\n0.333334 0.471742 0.333327 O\n0.243114 0.322781 0.077101 O\n0.928644 0.670454 0.328953 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"V",
"Fe",
"Ag",
"O"
],
"chemical_system": "Ag-Fe-O-Rb-V",
"density": 5.140684267068416,
"density_atomic": 0.07384404609084969,
"volume": 379.1774893476428,
"volume_molar": 8.155215049553233,
"formula_full": "Rb2 V4 Fe2 Ag4 O16",
"formula_reduced": "RbV2Fe(AgO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.51461403,
"spacegroup": 147
},
{
"id": "jvasp-113241",
"created_at": "2022-09-04T14:38:46.656821Z",
"updated_at": "2022-09-04T14:38:46.656849Z",
"structure_string": "Li4 Fe2 Cu2 P4 O16\n1.0\n6.032463 -0.000000 0.000000\n0.000000 4.715338 0.093047\n-0.000000 -0.026260 10.107099\nLi Fe Cu P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 -0.000000 -0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.478412 0.781860 Fe\n0.250000 0.521589 0.218141 Fe\n0.250000 0.950129 0.716737 Cu\n0.750000 0.049871 0.283263 Cu\n0.750000 0.576628 0.094460 P\n0.250000 0.084584 0.405783 P\n0.750000 0.915416 0.594217 P\n0.250000 0.423372 0.905540 P\n0.959761 0.703095 0.163172 O\n0.540238 0.703095 0.163172 O\n0.450756 0.229872 0.332573 O\n0.049244 0.229872 0.332573 O\n0.250000 0.759363 0.400176 O\n0.750000 0.800555 0.451530 O\n0.250000 0.199446 0.548471 O\n0.250000 0.749042 0.906384 O\n0.950755 0.770129 0.667427 O\n0.549244 0.770129 0.667427 O\n0.459761 0.296905 0.836829 O\n0.040239 0.296905 0.836829 O\n0.750000 0.250959 0.093617 O\n0.750000 0.711797 0.951776 O\n0.750000 0.240638 0.599825 O\n0.250000 0.288204 0.048224 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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],
"chemical_system": "Cu-Fe-Li-O-P",
"density": 3.7334925820834304,
"density_atomic": 0.09738717107986052,
"volume": 287.5122019617874,
"volume_molar": 6.183710537255114,
"formula_full": "Li4 Fe2 Cu2 P4 O16",
"formula_reduced": "Li2FeCu(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.4706832107142858,
"spacegroup": 11
},
{
"id": "jvasp-113159",
"created_at": "2022-09-04T14:38:46.615223Z",
"updated_at": "2022-09-04T14:38:46.615253Z",
"structure_string": "Li2 Mn2 P4 H2 O14\n1.0\n5.789994 -0.033915 2.256884\n-1.298524 6.987952 1.097152\n-0.015153 -0.185491 6.420327\nLi Mn P H O\n2 2 4 2 14\ndirect\n0.399158 0.109120 0.172741 Li\n0.600842 0.890879 0.827258 Li\n0.273827 0.311631 0.714173 Mn\n0.726173 0.688367 0.285827 Mn\n0.245384 0.674855 0.313488 P\n0.754616 0.325143 0.686511 P\n0.880445 0.138127 0.285105 P\n0.119556 0.861873 0.714895 P\n0.205306 0.685085 0.959113 H\n0.794694 0.314913 0.040887 H\n0.923094 0.258024 0.464828 O\n0.076905 0.741975 0.535171 O\n0.298147 0.762008 0.794634 O\n0.701855 0.237991 0.205365 O\n0.635504 0.483644 0.616066 O\n0.364496 0.516354 0.383935 O\n0.926637 0.385069 0.799036 O\n0.436206 0.843165 0.170654 O\n0.881989 0.833120 0.907550 O\n0.118009 0.166878 0.092451 O\n0.234689 0.062348 0.587318 O\n0.073362 0.614930 0.200964 O\n0.563796 0.156836 0.829345 O\n0.765312 0.937651 0.412681 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Mn",
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"H",
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],
"chemical_system": "H-Li-Mn-O-P",
"density": 3.0083865174851256,
"density_atomic": 0.09179700259585837,
"volume": 261.44644510520016,
"volume_molar": 6.560280390104701,
"formula_full": "Li2 Mn2 P4 H2 O14",
"formula_reduced": "LiMnP2HO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.9138893951149427,
"spacegroup": 2
},
{
"id": "jvasp-112455",
"created_at": "2022-09-04T14:38:40.717901Z",
"updated_at": "2022-09-04T14:38:40.717919Z",
"structure_string": "Li4 Ti3 Mn2 Nb3 O16\n1.0\n6.041565 -0.001021 0.067901\n3.083696 5.195318 0.067901\n0.057299 0.032616 9.952341\nLi Ti Mn Nb O\n4 3 2 3 16\ndirect\n0.663106 0.663106 0.898251 Li\n0.012211 0.012212 0.995985 Li\n0.008044 0.008044 0.496593 Li\n0.330913 0.330913 0.390720 Li\n0.832313 0.339133 0.216277 Ti\n0.339134 0.832313 0.216277 Ti\n0.162042 0.162043 0.721345 Ti\n0.672808 0.672808 0.496368 Mn\n0.336208 0.336208 0.002922 Mn\n0.185046 0.643230 0.710580 Nb\n0.833090 0.833090 0.214233 Nb\n0.643230 0.185046 0.710580 Nb\n0.160456 0.160456 0.107082 O\n0.690430 0.163522 0.102588 O\n0.313008 0.313009 0.593263 O\n0.026761 0.476831 0.826933 O\n0.476830 0.026762 0.826933 O\n0.844521 0.844521 0.593967 O\n0.511085 0.969197 0.330557 O\n0.517646 0.517646 0.325901 O\n0.318545 0.838520 0.604004 O\n-0.000391 -0.000390 0.816590 O\n0.003400 0.003401 0.317348 O\n0.667848 0.667847 0.104165 O\n0.481923 0.481924 0.851193 O\n0.838520 0.318545 0.604004 O\n0.969198 0.511085 0.330557 O\n0.163522 0.690430 0.102588 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Nb",
"O"
],
"chemical_system": "Li-Mn-Nb-O-Ti",
"density": 4.3373033238956555,
"density_atomic": 0.08963236317883294,
"volume": 312.3871669447662,
"volume_molar": 6.718712467710718,
"formula_full": "Li4 Ti3 Mn2 Nb3 O16",
"formula_reduced": "Li4Ti3Mn2Nb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 3.4725437029556647,
"spacegroup": 8
}
]
}