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{
"id": "jvasp-47058",
"created_at": "2022-09-04T14:38:05.419969Z",
"updated_at": "2022-09-04T14:38:05.419992Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n-2.767532 4.634724 0.000000\n2.767532 0.000000 5.518389\n2.767532 4.634724 0.000000\nLi Ni P O\n2 2 2 8\ndirect\n0.806525 0.250000 0.806525 Li\n0.556525 0.750000 0.556525 Li\n0.442892 0.250000 0.442891 Ni\n0.192892 0.750000 0.192892 Ni\n0.121659 0.250000 0.121658 P\n0.871658 0.750000 0.871658 P\n0.777687 0.104415 0.269979 O\n0.294773 0.088897 0.161484 O\n0.750383 0.588897 0.205876 O\n0.874394 0.604415 0.673271 O\n0.161484 0.411104 0.294773 O\n0.269979 0.395585 0.777686 O\n0.673272 0.895585 0.874393 O\n0.205876 0.911104 0.750382 O\n",
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{
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"structure_string": "Li2 Nb2 Ni2 O8\n1.0\n5.980991 -0.000000 -0.000000\n2.990496 5.242405 -0.090135\n2.990496 1.662489 4.972631\nLi Nb Ni O\n2 2 2 8\ndirect\n0.135551 0.114450 0.114449 Li\n0.864450 0.885552 0.885550 Li\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500001 -0.000000 Nb\n0.000001 0.500001 0.499999 Ni\n0.500000 0.500001 0.499999 Ni\n0.277787 0.246825 0.246824 O\n0.264837 0.257801 0.712525 O\n0.264837 0.712527 0.257800 O\n0.728566 0.246825 0.246824 O\n0.271434 0.753177 0.753175 O\n0.735164 0.742201 0.287474 O\n0.735164 0.287475 0.742199 O\n0.722214 0.753177 0.753175 O\n",
"nsites": 14,
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],
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"density_atomic": 0.08927889371492886,
"volume": 156.81197892866558,
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"formula_full": "Li2 Nb2 Ni2 O8",
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{
"id": "jvasp-43052",
"created_at": "2022-09-04T14:38:05.554826Z",
"updated_at": "2022-09-04T14:38:05.554851Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.939422 -0.171251 0.017274\n-1.049742 -5.030730 -0.128996\n-1.719636 0.161524 -5.674280\nLi Fe P O\n2 2 2 8\ndirect\n0.725411 0.688619 0.039841 Li\n0.274590 0.311381 -0.039840 Li\n0.012151 0.790319 0.623128 Fe\n-0.012152 0.209682 0.376873 Fe\n0.345815 0.808092 0.228402 P\n0.654184 0.191909 0.771599 P\n0.206347 0.631225 0.398868 O\n0.317107 0.147955 0.684183 O\n0.728638 0.326501 0.014956 O\n0.239555 0.076259 0.202212 O\n0.760445 0.923742 0.797789 O\n0.271363 0.673499 -0.014955 O\n0.682893 0.852045 0.315818 O\n0.793653 0.368776 0.601133 O\n",
"nsites": 14,
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"volume": 141.93223200123091,
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"formula_reduced": "LiFePO4",
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"spacegroup": 2
},
{
"id": "jvasp-44721",
"created_at": "2022-09-04T14:38:09.969981Z",
"updated_at": "2022-09-04T14:38:09.969991Z",
"structure_string": "Li2 Mn2 Ni2 O8\n1.0\n5.766875 0.000000 0.000000\n2.883437 4.952762 0.039649\n2.883437 1.688303 4.656292\nLi Mn Ni O\n2 2 2 8\ndirect\n0.122077 0.127923 0.127923 Li\n0.877923 0.872076 0.872077 Li\n0.500000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000001 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.265205 0.263033 0.263033 O\n0.266392 0.256306 0.710910 O\n0.266392 0.710910 0.256306 O\n0.708729 0.263033 0.263033 O\n0.291272 0.736966 0.736967 O\n0.733608 0.743693 0.289090 O\n0.733609 0.289089 0.743693 O\n0.734796 0.736966 0.736967 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Li-Mn-Ni-O",
"density": 4.622474730888727,
"density_atomic": 0.10557528687281016,
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"formula_full": "Li2 Mn2 Ni2 O8",
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{
"id": "jvasp-44986",
"created_at": "2022-09-04T14:38:03.756228Z",
"updated_at": "2022-09-04T14:38:03.756253Z",
"structure_string": "Li1 V1 B1 O4\n1.0\n0.000000 4.546624 0.000000\n2.273313 -2.273313 3.595372\n4.546624 -0.000000 -0.000000\nLi V B O\n1 1 1 4\ndirect\n0.500000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.749999 0.500000 0.749999 B\n0.425548 0.265777 0.036810 O\n0.697413 0.734223 0.425547 O\n0.840228 0.265777 0.697413 O\n0.036810 0.734223 0.840228 O\n",
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"elements": [
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],
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"density_atomic": 0.09418378246464948,
"volume": 74.32277422737135,
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"formula_full": "Li1 V1 B1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-46748",
"created_at": "2022-09-04T14:38:05.197083Z",
"updated_at": "2022-09-04T14:38:05.197115Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n4.993035 -0.002558 -0.000209\n0.004260 5.530386 -0.001235\n0.070570 0.002301 6.082391\nLi Fe Si O\n2 2 2 8\ndirect\n0.010637 0.333685 0.749588 Li\n0.510856 0.666105 0.249626 Li\n0.009985 0.832431 0.998848 Fe\n0.509843 0.167335 0.498768 Fe\n0.005870 0.830767 0.501381 Si\n0.505804 0.169017 0.001301 Si\n0.139578 0.104229 0.521619 O\n0.121720 0.703446 0.273419 O\n0.075869 0.673132 0.724030 O\n0.177853 0.137544 0.981338 O\n0.639679 0.895557 0.021613 O\n0.575774 0.326618 0.223914 O\n0.621537 0.296337 0.773288 O\n0.677902 0.862223 0.481354 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.08335530144351345,
"volume": 167.9557239618075,
"volume_molar": 7.224664365326498,
"formula_full": "Li2 Fe2 Si2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-46518",
"created_at": "2022-09-04T14:38:15.417846Z",
"updated_at": "2022-09-04T14:38:15.417865Z",
"structure_string": "Li3 Al3 V3 O12\n1.0\n2.721706 -4.714132 0.000000\n2.721706 4.714132 -0.000000\n-0.000000 0.000000 12.090292\nLi Al V O\n3 3 3 12\ndirect\n0.000000 0.000000 0.666667 Li\n0.000000 0.000000 0.333333 Li\n0.000000 0.000000 0.000000 Li\n0.000001 0.500000 0.666667 Al\n0.500000 0.000001 0.000000 Al\n0.500001 0.500001 0.333333 Al\n0.000001 0.500000 0.166667 V\n0.500000 0.000001 0.500000 V\n0.500001 0.500001 0.833333 V\n0.815705 0.200244 0.076179 O\n0.799758 0.184296 0.590488 O\n0.384538 0.200243 0.923820 O\n0.384538 0.184296 0.409512 O\n0.615463 0.799758 0.923820 O\n0.184296 0.384538 0.257154 O\n0.184296 0.799758 0.076179 O\n0.200244 0.815705 0.590488 O\n0.799758 0.615463 0.742846 O\n0.200243 0.384538 0.742846 O\n0.615463 0.815706 0.409512 O\n0.815706 0.615463 0.257154 O\n",
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"elements": [
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],
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"density_atomic": 0.06768766918238595,
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"formula_full": "Li3 Al3 V3 O12",
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{
"id": "jvasp-45762",
"created_at": "2022-09-04T14:38:03.817760Z",
"updated_at": "2022-09-04T14:38:03.817787Z",
"structure_string": "Li4 V4 C4 O16\n1.0\n0.000000 3.100940 -0.011199\n9.305762 0.000000 0.000000\n0.000000 -0.209092 -9.197586\nLi V C O\n4 4 4 16\ndirect\n0.737760 0.186283 0.402436 Li\n0.737760 0.313717 0.902436 Li\n0.262240 0.686283 0.097565 Li\n0.262241 0.813717 0.597565 Li\n0.775437 0.562293 0.386893 V\n0.775438 0.937706 0.886893 V\n0.224563 0.062293 0.113107 V\n0.224563 0.437707 0.613108 V\n0.250900 0.129967 0.664785 C\n0.250900 0.370033 0.164785 C\n0.749101 0.629967 0.835216 C\n0.749101 0.870033 0.335215 C\n0.263953 0.006833 0.740722 O\n0.271989 0.616867 0.503645 O\n0.247266 0.126383 0.528955 O\n0.239679 0.249882 0.238411 O\n0.263953 0.493167 0.240722 O\n0.247265 0.373617 0.028955 O\n0.752735 0.626383 0.971046 O\n0.760321 0.749882 0.261589 O\n0.760322 0.750118 0.761590 O\n0.752735 0.873616 0.471046 O\n0.728012 0.383133 0.496356 O\n0.736048 0.993167 0.259279 O\n0.239679 0.250118 0.738411 O\n0.728012 0.116867 -0.003644 O\n0.736048 0.506833 0.759279 O\n0.271989 0.883133 0.003644 O\n",
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"density_atomic": 0.10548803809353602,
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"formula_full": "Li4 V4 C4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 14
},
{
"id": "jvasp-46852",
"created_at": "2022-09-04T14:38:08.931045Z",
"updated_at": "2022-09-04T14:38:08.931067Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.794864 0.000001 0.000000\n-2.397432 1.384157 7.845599\n2.397432 -4.152474 -0.000000\nLi Co P O\n2 2 2 8\ndirect\n0.005416 0.016247 0.005416 Li\n0.570089 0.710268 0.570088 Li\n0.125321 0.375963 0.125321 Co\n0.450182 0.350548 0.450182 Co\n0.864877 0.594631 0.864876 P\n0.710626 0.131882 0.710626 P\n0.157984 0.525041 0.542619 O\n0.032885 0.201472 0.751070 O\n0.417518 0.201472 0.032884 O\n0.647137 0.941410 0.647136 O\n0.824437 0.525041 0.157984 O\n0.542620 0.525041 0.824436 O\n0.751070 0.201472 0.417518 O\n0.928366 0.785101 0.928365 O\n",
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"density_atomic": 0.08962283158332363,
"volume": 156.21019502138805,
"volume_molar": 6.7194270183275,
"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 148
},
{
"id": "jvasp-46810",
"created_at": "2022-09-04T14:38:00.345188Z",
"updated_at": "2022-09-04T14:38:00.345211Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n0.000000 5.556582 -0.000000\n2.858245 -2.778291 3.950957\n5.716490 0.000000 0.000000\nLi Ni P O\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.369641 0.239280 0.380359 P\n0.630359 0.760721 0.619641 P\n0.260849 0.021698 0.263656 O\n0.739151 0.978303 0.285356 O\n0.260648 0.478590 0.260705 O\n0.717941 0.478590 0.260705 O\n0.260849 0.021698 0.714644 O\n0.739151 0.978303 0.736345 O\n0.282059 0.521411 0.739295 O\n0.739352 0.521411 0.739295 O\n",
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"formula_full": "Li2 Ni2 P2 O8",
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"spacegroup": 74
},
{
"id": "jvasp-45847",
"created_at": "2022-09-04T14:38:05.354907Z",
"updated_at": "2022-09-04T14:38:05.354926Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n0.000000 6.281401 -0.003417\n5.015877 0.000000 0.000000\n0.000000 -0.005817 -10.673193\nLi Fe Si O\n4 4 4 16\ndirect\n0.288916 0.404462 0.334683 Li\n0.288916 0.595538 0.834683 Li\n0.788917 0.904461 0.169783 Li\n0.788917 0.095539 0.669783 Li\n0.039114 0.407790 0.083455 Fe\n0.039114 0.592210 0.583455 Fe\n0.539109 0.907794 0.421005 Fe\n0.539109 0.092207 0.921005 Fe\n0.292275 0.096948 0.667885 Si\n0.292275 0.903053 0.167885 Si\n0.792273 0.596947 0.836578 Si\n0.792274 0.403053 0.336578 Si\n0.074327 0.036990 0.107774 O\n0.507847 0.014098 0.588265 O\n0.507847 0.985902 0.088265 O\n0.074326 0.963011 0.607774 O\n0.316265 0.987190 0.813183 O\n0.766887 0.924155 0.837405 O\n0.266883 0.575850 0.167060 O\n0.816268 0.487194 0.691278 O\n0.574323 0.536986 0.396692 O\n0.007844 0.514101 0.916199 O\n0.007844 0.485900 0.416199 O\n0.574322 0.463015 0.896691 O\n0.316265 0.012811 0.313183 O\n0.266882 0.424150 0.667060 O\n0.816268 0.512806 0.191279 O\n0.766888 0.075846 0.337405 O\n",
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"density_atomic": 0.08326455060476053,
"volume": 336.2775610584889,
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"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-47592",
"created_at": "2022-09-04T14:38:14.203842Z",
"updated_at": "2022-09-04T14:38:14.203862Z",
"structure_string": "Li3 Co3 P3 O12\n1.0\n2.609413 -4.519635 0.000000\n2.609413 4.519635 -0.000000\n0.000000 -0.000000 12.637082\nLi Co P O\n3 3 3 12\ndirect\n0.000000 0.000000 0.666667 Li\n0.000000 0.000000 0.333333 Li\n0.000000 0.000000 0.000000 Li\n-0.000001 0.500000 0.166667 Co\n0.500000 -0.000001 0.500000 Co\n0.499999 0.499999 0.833333 Co\n-0.000001 0.500000 0.666667 P\n0.500000 -0.000001 0.000000 P\n0.499999 0.499999 0.333333 P\n0.781214 0.181092 0.067971 O\n0.818907 0.218785 0.598695 O\n0.399878 0.181092 0.932029 O\n0.399878 0.218785 0.401305 O\n0.600121 0.781214 0.401305 O\n0.181092 0.399878 0.734638 O\n0.218785 0.818907 0.067971 O\n0.181092 0.781214 0.598695 O\n0.818907 0.600120 0.734638 O\n0.218785 0.399878 0.265362 O\n0.600120 0.818907 0.932029 O\n0.781214 0.600121 0.265362 O\n",
"nsites": 21,
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"elements": [
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],
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"volume": 298.07323710069005,
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"formula_full": "Li3 Co3 P3 O12",
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"formula_anonymous": "ABCD4",
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}
]
}