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{
"id": "jvasp-47815",
"created_at": "2022-09-04T14:36:43.087370Z",
"updated_at": "2022-09-04T14:36:43.087381Z",
"structure_string": "Li1 Fe1 Si1 O4\n1.0\n-0.000000 4.429907 -0.000000\n2.214953 -2.214954 4.308982\n4.429907 0.000000 -0.000000\nLi Fe Si O\n1 1 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.750001 0.500000 0.750000 Fe\n0.000000 0.000000 0.000000 Si\n0.347748 0.217635 0.084518 O\n0.697848 0.782365 0.347748 O\n0.869887 0.217635 0.697847 O\n0.084519 0.782365 0.869886 O\n",
"nsites": 7,
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"elements": [
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"density_atomic": 0.08278166217102753,
"volume": 84.55979037408004,
"volume_molar": 7.274728003840044,
"formula_full": "Li1 Fe1 Si1 O4",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-47845",
"created_at": "2022-09-04T14:36:46.123818Z",
"updated_at": "2022-09-04T14:36:46.123830Z",
"structure_string": "Li6 Fe2 Si2 O10\n1.0\n4.980391 -0.003708 0.013668\n1.582554 5.386463 0.006629\n1.493537 1.081960 5.830725\nLi Fe Si O\n6 2 2 10\ndirect\n0.494156 0.249755 0.003142 Li\n0.317352 0.448640 0.397303 Li\n0.307429 0.948401 0.396231 Li\n0.692571 0.051598 0.603771 Li\n0.682647 0.551359 0.602699 Li\n0.505843 0.750244 -0.003142 Li\n0.905742 0.350126 0.204247 Fe\n0.094257 0.649873 0.795754 Fe\n0.101854 0.150497 0.780477 Si\n0.898146 0.849502 0.219525 Si\n0.353041 0.336630 0.718501 O\n0.645675 0.127302 0.284994 O\n0.646958 0.663369 0.281500 O\n0.159062 0.048401 0.096494 O\n0.002764 0.752919 0.485075 O\n0.163955 0.577132 0.104657 O\n0.836044 0.422867 0.895344 O\n-0.002764 0.247080 0.514926 O\n0.840938 0.951598 0.903507 O\n0.354325 0.872697 0.715008 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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],
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"density": 3.9248196334095287,
"density_atomic": 0.1279337068000997,
"volume": 156.33096624997046,
"volume_molar": 4.707235419520657,
"formula_full": "Li6 Fe2 Si2 O10",
"formula_reduced": "Li3FeSiO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 2.25653116,
"spacegroup": 2
},
{
"id": "jvasp-48612",
"created_at": "2022-09-04T14:36:46.829259Z",
"updated_at": "2022-09-04T14:36:46.829281Z",
"structure_string": "Li4 Fe2 Si2 O8\n1.0\n4.919683 0.151595 -0.053115\n0.220000 5.377016 -0.097415\n-0.052179 0.053405 6.278204\nLi Fe Si O\n4 2 2 8\ndirect\n0.493332 0.838147 0.501553 Li\n0.983224 0.654285 0.736491 Li\n0.509797 0.339950 0.267589 Li\n0.007910 0.155960 0.500386 Li\n0.012930 0.144923 0.004069 Fe\n0.434146 0.844848 -0.003259 Fe\n-0.005721 0.663969 0.261223 Si\n0.512364 0.336217 0.741249 Si\n0.871668 0.810619 0.036940 O\n0.883199 0.812577 0.471487 O\n0.331181 0.673208 0.251246 O\n0.390879 0.631211 0.746177 O\n0.912346 0.370992 0.249572 O\n0.850646 0.318574 0.750564 O\n0.399872 0.188791 0.534983 O\n0.419505 0.213133 0.972467 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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],
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"density": 3.2395922565344835,
"density_atomic": 0.09645519324491453,
"volume": 165.88013005555385,
"volume_molar": 6.243459328010325,
"formula_full": "Li4 Fe2 Si2 O8",
"formula_reduced": "Li2FeSiO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.2770322625,
"spacegroup": 1
},
{
"id": "jvasp-40686",
"created_at": "2022-09-04T14:38:00.856572Z",
"updated_at": "2022-09-04T14:38:00.856603Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.966677 0.000000 0.000000\n0.000000 6.057352 0.000000\n0.000000 0.000000 11.024893\nLi Fe Si O\n4 4 4 16\ndirect\n0.755735 0.991102 0.167958 Li\n0.255734 0.491102 0.332042 Li\n0.755735 0.508897 0.667958 Li\n0.255734 0.008898 0.832042 Li\n0.255822 0.740829 0.082699 Fe\n0.755822 0.240830 0.417301 Fe\n0.255822 0.759170 0.582699 Fe\n0.755822 0.259170 0.917301 Fe\n0.751305 0.757666 0.913733 Si\n0.251304 0.257666 0.586266 Si\n0.751305 0.742333 0.413733 Si\n0.251304 0.242334 0.086266 Si\n0.832696 0.531787 0.838931 O\n0.858774 0.984406 0.845369 O\n0.358773 0.484406 0.654630 O\n0.332696 0.031787 0.661068 O\n0.920611 0.269797 0.571102 O\n0.882702 0.745962 0.552181 O\n0.382702 0.254038 0.447818 O\n0.920611 0.230202 0.071102 O\n0.832696 0.968212 0.338931 O\n0.858774 0.515594 0.345370 O\n0.358773 0.015594 0.154630 O\n0.332696 0.468213 0.161069 O\n0.420611 0.769797 0.928897 O\n0.882702 0.754037 0.052182 O\n0.420611 0.730202 0.428898 O\n0.382702 0.245962 0.947818 O\n",
"nsites": 28,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.1013497870302205,
"density_atomic": 0.08441797284908616,
"volume": 331.6829231383647,
"volume_molar": 7.133718752955333,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.442672585714286,
"spacegroup": 33
},
{
"id": "jvasp-99151",
"created_at": "2022-09-04T14:36:31.063320Z",
"updated_at": "2022-09-04T14:36:31.063341Z",
"structure_string": "Li4 Fe4 Se8 O24\n1.0\n8.379714 0.006090 -2.690483\n-4.454312 7.097703 -2.690511\n-0.003367 -0.006127 8.801068\nLi Fe Se O\n4 4 8 24\ndirect\n0.374997 0.689964 0.814956 Li\n0.310040 0.124997 0.685040 Li\n0.874991 0.560035 0.185033 Li\n0.439961 0.624999 0.314959 Li\n0.165867 0.625000 0.040866 Fe\n0.875000 0.834135 0.459136 Fe\n0.375000 0.415864 0.540865 Fe\n0.584134 0.124999 0.959135 Fe\n0.130680 0.962364 0.274870 Se\n0.062505 0.287633 0.668315 Se\n0.605810 0.937500 0.225128 Se\n0.037628 0.312503 0.168310 Se\n0.712369 0.380678 0.774873 Se\n0.144191 0.869318 0.831690 Se\n0.619317 0.394188 0.331685 Se\n0.687498 0.855812 0.725130 Se\n0.263127 0.880539 0.212177 O\n0.697289 0.572284 0.272259 O\n0.630539 0.513122 0.712174 O\n0.175036 0.550024 0.227741 O\n0.949048 0.736876 0.617416 O\n0.486873 0.199047 0.117413 O\n0.685953 0.840795 0.520296 O\n0.429499 0.409204 0.345158 O\n0.081635 0.369461 0.882585 O\n0.800951 0.918367 0.287829 O\n0.574967 0.302706 0.874991 O\n0.052704 0.824963 0.374990 O\n0.834343 0.314052 0.154841 O\n0.159209 0.679503 0.845161 O\n0.668365 0.050952 0.787827 O\n0.064051 0.084343 0.654843 O\n0.590790 0.935950 0.020294 O\n0.915657 0.570494 0.979706 O\n0.449977 0.677715 0.625008 O\n0.119461 0.331634 0.382582 O\n0.320497 0.165657 0.479707 O\n0.322281 0.947289 0.772259 O\n0.427718 0.699979 0.125012 O\n0.300026 0.425037 0.727741 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Se",
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],
"chemical_system": "Fe-Li-O-Se",
"density": 4.018914790817116,
"density_atomic": 0.07642023104690866,
"volume": 523.4216051433683,
"volume_molar": 7.880296457496262,
"formula_full": "Li4 Fe4 Se8 O24",
"formula_reduced": "LiFe(SeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.4415253233333334,
"spacegroup": 122
},
{
"id": "jvasp-44515",
"created_at": "2022-09-04T14:38:08.922346Z",
"updated_at": "2022-09-04T14:38:08.922372Z",
"structure_string": "Li3 Fe1 Sb4 O12\n1.0\n5.166202 0.017412 -0.001664\n0.030973 5.627125 0.036250\n0.004390 0.649411 7.616235\nLi Fe Sb O\n3 1 4 12\ndirect\n0.497940 0.057752 0.790993 Li\n0.000457 0.572159 0.780624 Li\n0.498821 0.038343 0.277267 Li\n0.994348 0.613659 0.300577 Fe\n-0.000845 -0.005572 0.994083 Sb\n0.502940 0.483347 0.498587 Sb\n0.006705 0.021721 0.509518 Sb\n0.493368 0.487066 -0.002434 Sb\n0.299678 0.785521 0.904338 O\n0.152574 0.635509 0.530004 O\n0.832173 0.651397 0.068877 O\n0.321962 0.459769 0.241934 O\n0.641587 0.471148 0.748041 O\n0.851351 0.955154 0.761189 O\n0.819727 0.336960 0.383694 O\n0.664450 0.158036 0.057728 O\n0.141524 0.928590 0.236930 O\n0.705392 0.775534 0.395074 O\n0.193370 0.289429 0.906475 O\n0.382467 0.143683 0.546101 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Sb",
"density": 5.670839519607488,
"density_atomic": 0.09038125624916311,
"volume": 221.2848197735157,
"volume_molar": 6.663041663636715,
"formula_full": "Li3 Fe1 Sb4 O12",
"formula_reduced": "Li3Fe(SbO3)4",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 2.502143595,
"spacegroup": 1
},
{
"id": "jvasp-43466",
"created_at": "2022-09-04T14:35:56.420327Z",
"updated_at": "2022-09-04T14:35:56.420356Z",
"structure_string": "Li2 Fe3 Sb1 O8\n1.0\n5.964008 0.147028 0.103964\n3.109334 5.091468 0.103964\n3.109334 1.795175 4.765628\nLi Fe Sb O\n2 3 1 8\ndirect\n0.125932 0.125932 0.125931 Li\n0.874068 0.874069 0.874067 Li\n-0.000000 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500001 -0.000001 Fe\n0.500000 0.500000 0.499999 Sb\n0.265920 0.265920 0.265920 O\n0.255030 0.255029 0.719407 O\n0.255030 0.719407 0.255029 O\n0.719407 0.255030 0.255029 O\n0.280592 0.744970 0.744969 O\n0.744970 0.280593 0.744969 O\n0.744970 0.744971 0.280592 O\n0.734079 0.734080 0.734079 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.099517517255238,
"density_atomic": 0.09971426086991067,
"volume": 140.401181113549,
"volume_molar": 6.039397682400326,
"formula_full": "Li2 Fe3 Sb1 O8",
"formula_reduced": "Li2Fe3SbO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.758315757142857,
"spacegroup": 166
},
{
"id": "jvasp-42156",
"created_at": "2022-09-04T14:36:04.521850Z",
"updated_at": "2022-09-04T14:36:04.521871Z",
"structure_string": "Li4 Fe3 Sb1 O8\n1.0\n5.951476 0.028994 -0.009185\n2.950243 5.168802 -0.009094\n2.903541 1.695411 4.915005\nLi Fe Sb O\n4 3 1 8\ndirect\n0.500001 0.499994 0.500003 Li\n-0.000004 0.500003 0.999999 Li\n-0.000004 -0.000006 0.500006 Li\n0.499997 0.000002 0.000003 Li\n0.500001 -0.000005 0.500004 Fe\n0.500000 0.500003 -0.000003 Fe\n0.000006 0.499997 0.499996 Fe\n-0.000000 0.000005 -0.000003 Sb\n0.736299 0.736292 0.752191 O\n0.252877 0.748812 0.231631 O\n0.237916 0.237914 0.763613 O\n0.263710 0.263707 0.247803 O\n0.748809 0.252878 0.231633 O\n0.747125 0.251191 0.768364 O\n0.762086 0.762084 0.236386 O\n0.251188 0.747125 0.768365 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.10598984235914986,
"volume": 150.95786203534018,
"volume_molar": 5.681809337534242,
"formula_full": "Li4 Fe3 Sb1 O8",
"formula_reduced": "Li4Fe3SbO8",
"formula_anonymous": "AB3C4D8",
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"spacegroup": 12
},
{
"id": "jvasp-43616",
"created_at": "2022-09-04T14:35:47.529494Z",
"updated_at": "2022-09-04T14:35:47.529516Z",
"structure_string": "Li2 Fe2 Sb2 O8\n1.0\n5.980643 0.000000 0.000000\n2.990322 5.434105 -0.009380\n2.990322 1.802525 5.126451\nLi Fe Sb O\n2 2 2 8\ndirect\n0.141642 0.108358 0.108358 Li\n0.858357 0.891642 0.891642 Li\n-0.000000 0.500000 0.500000 Fe\n0.499999 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Sb\n0.499999 0.500000 0.000000 Sb\n0.262503 0.256116 0.256116 O\n0.273843 0.245360 0.706953 O\n0.273843 0.706953 0.245361 O\n0.725265 0.256116 0.256116 O\n0.274734 0.743884 0.743884 O\n0.726156 0.754640 0.293047 O\n0.726156 0.293047 0.754639 O\n0.737496 0.743884 0.743884 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.9513708486389465,
"density_atomic": 0.08397921552209818,
"volume": 166.7079159166003,
"volume_molar": 7.170989538971511,
"formula_full": "Li2 Fe2 Sb2 O8",
"formula_reduced": "LiFeSbO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-44376",
"created_at": "2022-09-04T14:36:37.103583Z",
"updated_at": "2022-09-04T14:36:37.103619Z",
"structure_string": "Li4 Fe6 Sb2 O16\n1.0\n5.706186 0.000146 0.000046\n-2.852962 4.941515 -0.000173\n-0.000116 0.000088 9.588293\nLi Fe Sb O\n4 6 2 16\ndirect\n0.333340 0.666682 0.899225 Li\n-0.000033 0.000040 0.992253 Li\n0.000018 -0.000010 0.492251 Li\n0.666662 0.333348 0.399223 Li\n0.826191 0.652329 0.715647 Fe\n0.347693 0.173835 0.715645 Fe\n0.826194 0.173835 0.715651 Fe\n0.173809 0.347686 0.215647 Fe\n0.173813 0.826188 0.215645 Fe\n0.652310 0.826189 0.215648 Fe\n0.333345 0.666672 0.493663 Sb\n0.666655 0.333356 0.993662 Sb\n0.316705 0.158387 0.100387 O\n0.841613 0.683303 0.100390 O\n0.666682 0.333326 0.605073 O\n0.515387 0.030710 0.836775 O\n0.515368 0.484667 0.836760 O\n0.683299 0.841637 0.600391 O\n0.484636 0.515364 0.336764 O\n0.030689 0.515377 0.336773 O\n0.158377 0.316720 0.600396 O\n0.000039 0.000001 0.805265 O\n-0.000018 0.000020 0.305262 O\n0.333308 0.666682 0.105073 O\n0.969308 0.484640 0.836784 O\n0.158385 0.841626 0.600411 O\n0.484623 0.969312 0.336774 O\n0.841605 0.158386 0.100411 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.2963428496266785,
"density_atomic": 0.10356291762449248,
"volume": 270.3670449062169,
"volume_molar": 5.814958576037426,
"formula_full": "Li4 Fe6 Sb2 O16",
"formula_reduced": "Li2Fe3SbO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.757428614285714,
"spacegroup": 186
},
{
"id": "jvasp-119654",
"created_at": "2022-09-04T14:38:52.319029Z",
"updated_at": "2022-09-04T14:38:52.319055Z",
"structure_string": "Li1 Fe2 Rh3 O8\n1.0\n5.193456 0.013388 2.827194\n1.685960 4.912200 2.827194\n0.018699 0.013388 5.913093\nLi Fe Rh O\n1 2 3 8\ndirect\n0.249657 0.249657 0.249657 Li\n0.623533 0.623533 0.623531 Fe\n0.001409 0.001409 0.001409 Fe\n0.623595 0.623595 0.128339 Rh\n0.128340 0.623595 0.623594 Rh\n0.623595 0.128341 0.623594 Rh\n0.384955 0.384955 0.384954 O\n0.396464 0.396464 0.836350 O\n0.836352 0.396464 0.396462 O\n0.396464 0.836352 0.396462 O\n0.867320 0.867321 0.867318 O\n0.858301 0.858301 0.401716 O\n0.401718 0.858301 0.858299 O\n0.858301 0.401718 0.858298 O\n",
"nsites": 14,
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"elements": [
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"Rh",
"O"
],
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"density": 6.1344785662062415,
"density_atomic": 0.09313126975240514,
"volume": 150.32544962846322,
"volume_molar": 6.466292981949252,
"formula_full": "Li1 Fe2 Rh3 O8",
"formula_reduced": "LiFe2Rh3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.048677714285714,
"spacegroup": 160
},
{
"id": "jvasp-111808",
"created_at": "2022-09-04T14:38:42.216923Z",
"updated_at": "2022-09-04T14:38:42.216949Z",
"structure_string": "Li2 Fe1 P2 S6\n1.0\n5.855765 -0.000000 0.000000\n-2.927882 5.071241 -0.000000\n0.000000 0.000000 6.412673\nLi Fe P S\n2 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.500000 Fe\n0.333333 0.666667 0.670433 P\n0.333333 0.666667 0.329566 P\n0.976352 0.336889 0.736979 S\n0.360537 0.023647 0.736979 S\n0.663111 0.639463 0.736979 S\n0.663111 0.023647 0.263020 S\n0.360537 0.336889 0.263020 S\n0.976352 0.639463 0.263020 S\n",
"nsites": 11,
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"elements": [
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"P",
"S"
],
"chemical_system": "Fe-Li-P-S",
"density": 2.825814204603182,
"density_atomic": 0.05776379273891003,
"volume": 190.43070889959645,
"volume_molar": 10.425459400181404,
"formula_full": "Li2 Fe1 P2 S6",
"formula_reduced": "Li2Fe(PS3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.3774760454545456,
"spacegroup": 149
}
]
}