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{
"id": "jvasp-120751",
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"structure_string": "Li2 Ni1 P4 O12\n1.0\n5.045424 0.254759 -0.565194\n-2.593958 5.943775 -2.142512\n0.121862 0.149052 7.060638\nLi Ni P O\n2 1 4 12\ndirect\n0.668284 0.727749 0.569452 Li\n0.331714 0.272250 0.430549 Li\n0.000000 0.000000 0.000000 Ni\n0.344903 0.797002 0.208220 P\n0.861640 0.420975 0.228583 P\n0.138358 0.579024 0.771418 P\n0.655094 0.202997 0.791781 P\n0.289947 0.997586 0.184782 O\n0.933180 0.336367 0.732462 O\n0.031844 0.267494 0.199250 O\n0.695845 0.438112 0.390901 O\n0.304153 0.561888 0.609099 O\n0.710051 0.002413 0.815218 O\n0.066818 0.663632 0.267538 O\n0.659666 0.362079 0.014796 O\n0.340332 0.637920 0.985205 O\n0.604657 0.836742 0.347970 O\n-0.031845 0.732505 0.800750 O\n0.395341 0.163257 0.652031 O\n",
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{
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"structure_string": "Li4 Ni4 P4 O16\n1.0\n5.153806 -0.003352 -0.038404\n1.556284 7.321127 -0.440305\n-0.021774 -0.137452 8.024521\nLi Ni P O\n4 4 4 16\ndirect\n0.292979 0.185430 0.899278 Li\n0.310389 0.676477 0.576996 Li\n0.689611 0.323523 0.423004 Li\n0.707021 0.814571 0.100721 Li\n0.147181 0.943386 0.310694 Ni\n0.188060 0.458183 0.217285 Ni\n0.811940 0.541819 0.782715 Ni\n0.852819 0.056615 0.689306 Ni\n0.751642 0.718510 0.436027 P\n0.775265 0.212190 0.086013 P\n0.224736 0.787812 0.913987 P\n0.248359 0.281492 0.563973 P\n0.866997 0.648432 0.260191 O\n0.741131 0.554971 0.542511 O\n0.818019 0.036450 0.182417 O\n0.568673 0.361487 0.183150 O\n0.673884 0.173167 0.906576 O\n0.465909 0.825117 0.429550 O\n0.534091 0.174884 0.570449 O\n0.042562 0.279288 0.078919 O\n0.431328 0.638514 0.816849 O\n0.181981 0.963551 0.817582 O\n0.258869 0.445030 0.457489 O\n0.133003 0.351569 0.739808 O\n0.957437 0.720713 0.921081 O\n0.055050 0.163552 0.481738 O\n0.326116 0.826834 0.093424 O\n0.944950 0.836449 0.518262 O\n",
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"formula_full": "Li4 Ni4 P4 O16",
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},
{
"id": "jvasp-45915",
"created_at": "2022-09-04T14:38:06.546708Z",
"updated_at": "2022-09-04T14:38:06.546729Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n4.811418 0.000001 0.000000\n0.000000 -2.777873 7.747471\n2.405710 -4.166810 0.000000\nLi Ni P O\n2 2 2 8\ndirect\n0.006157 0.018471 0.987686 Li\n0.569347 0.708040 0.861307 Li\n0.449302 0.347903 0.101397 Ni\n0.126206 0.378618 0.747587 Ni\n0.863781 0.591341 0.272440 P\n0.711724 0.135168 0.576555 P\n0.158743 0.522494 0.018799 O\n0.034216 0.204020 0.549028 O\n0.541294 0.522494 0.299964 O\n0.416756 0.204020 0.830196 O\n0.753050 0.204020 0.212737 O\n0.928097 0.784288 0.143808 O\n0.647408 0.942221 0.705186 O\n0.822457 0.522494 0.636249 O\n",
"nsites": 14,
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"formula_full": "Li2 Ni2 P2 O8",
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"formula_anonymous": "ABCD4",
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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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"formula_full": "Li2 Ni2 P2 O8",
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{
"id": "jvasp-47662",
"created_at": "2022-09-04T14:37:14.694112Z",
"updated_at": "2022-09-04T14:37:14.694132Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n2.798257 4.100936 0.000000\n-2.798257 4.100936 0.000000\n0.000000 0.000000 6.164035\nLi Ni P O\n2 2 2 8\ndirect\n0.500001 0.500001 0.000000 Li\n0.500001 0.500001 0.500000 Li\n0.183350 0.183350 0.250000 Ni\n0.816651 0.816651 0.750001 Ni\n0.139908 0.139908 0.750001 P\n0.860093 0.860093 0.250000 P\n0.243604 0.802159 0.750001 O\n0.197842 0.756397 0.250000 O\n0.251186 0.251186 0.548199 O\n0.748815 0.748815 0.048198 O\n0.251186 0.251186 0.951802 O\n0.748815 0.748815 0.451802 O\n0.756397 0.197842 0.250000 O\n0.802159 0.243604 0.750001 O\n",
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"formula_full": "Li2 Ni2 P2 O8",
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"spacegroup": 63
},
{
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"created_at": "2022-09-04T14:37:19.104711Z",
"updated_at": "2022-09-04T14:37:19.104736Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n4.401245 0.030313 0.024279\n-1.000257 -5.053227 0.003025\n-1.735254 0.297251 -7.093364\nLi Ni P O\n2 2 2 8\ndirect\n0.737546 0.704171 0.984005 Li\n0.262453 0.295830 0.015994 Li\n0.974881 0.755503 0.597902 Ni\n0.025117 0.244498 0.402096 Ni\n0.355262 0.816392 0.263091 P\n0.644737 0.183609 0.736907 P\n0.165108 0.623303 0.382443 O\n0.299153 0.086846 0.611895 O\n0.643864 0.329667 0.918218 O\n0.198425 0.060494 0.211452 O\n0.801574 0.939507 0.788547 O\n0.356135 0.670334 0.081780 O\n0.700845 0.913155 0.388103 O\n0.834891 0.376698 0.617556 O\n",
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"formula_full": "Li2 Ni2 P2 O8",
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},
{
"id": "jvasp-112845",
"created_at": "2022-09-04T14:38:41.577852Z",
"updated_at": "2022-09-04T14:38:41.577877Z",
"structure_string": "Li2 Ni2 P4 O14\n1.0\n8.203486 0.000000 0.000000\n-0.000000 4.501933 1.553619\n-0.000000 -0.140669 6.904531\nLi Ni P O\n2 2 4 14\ndirect\n0.507226 0.844176 0.693233 Li\n0.007225 0.155824 0.306767 Li\n0.153301 0.809117 0.693647 Ni\n0.653301 0.190882 0.306354 Ni\n0.817913 0.575912 0.557294 P\n0.207071 0.849571 0.042700 P\n0.707071 0.150428 0.957300 P\n0.317913 0.424087 0.442706 P\n0.480583 0.255994 0.469267 O\n0.169513 0.220921 0.497120 O\n0.824757 0.348123 0.441169 O\n0.056963 0.721863 0.952920 O\n0.305179 0.591578 0.203002 O\n0.805179 0.408421 0.796998 O\n0.980583 0.744005 0.530733 O\n0.324757 0.651876 0.558831 O\n0.669513 0.779078 0.502881 O\n0.815955 0.083518 0.153133 O\n0.315954 0.916481 0.846867 O\n0.668751 0.906957 0.874833 O\n0.556963 0.278136 0.047081 O\n0.168750 0.093042 0.125167 O\n",
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{
"id": "jvasp-44383",
"created_at": "2022-09-04T14:38:12.635555Z",
"updated_at": "2022-09-04T14:38:12.635573Z",
"structure_string": "Li2 Ni1 P4 O12\n1.0\n5.102090 0.189836 0.238407\n-2.265140 6.464248 0.182644\n-0.868523 -2.756539 6.462748\nLi Ni P O\n2 1 4 12\ndirect\n0.665048 0.726455 0.569896 Li\n0.334953 0.273546 0.430104 Li\n0.000000 0.000000 0.000000 Ni\n0.341565 0.795427 0.208670 P\n0.860887 0.420194 0.228114 P\n0.139114 0.579807 0.771887 P\n0.658436 0.204574 0.791330 P\n0.285465 0.995334 0.186212 O\n0.934873 0.339811 0.735298 O\n0.029415 0.266259 0.199312 O\n0.696090 0.438294 0.390093 O\n0.303911 0.561707 0.609907 O\n0.714535 0.004667 0.813788 O\n0.065128 0.660189 0.264702 O\n0.660602 0.360293 0.014488 O\n0.339399 0.639708 0.985512 O\n0.598516 0.833454 0.348683 O\n-0.029414 0.733741 0.800687 O\n0.401484 0.166547 0.651317 O\n",
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"formula_full": "Li2 Ni1 P4 O12",
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{
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"created_at": "2022-09-04T14:38:27.447957Z",
"updated_at": "2022-09-04T14:38:27.447978Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.787645 -0.000019 -0.000246\n0.000048 9.619629 -0.000342\n0.000360 0.000241 6.975047\nLi Ni P O\n4 4 4 16\ndirect\n0.240329 0.173408 0.987663 Li\n0.740330 0.326592 0.487663 Li\n0.240329 0.673408 0.512338 Li\n0.740331 0.826592 0.012336 Li\n0.721076 0.372612 0.985787 Ni\n0.221076 0.627388 0.014213 Ni\n0.221074 0.127389 0.485788 Ni\n0.721074 0.872612 0.514212 Ni\n0.255216 0.906866 0.240157 P\n0.755217 0.593134 0.740156 P\n0.255216 0.406866 0.259844 P\n0.755215 0.093133 0.759844 P\n0.129465 0.324286 0.427884 O\n0.629466 0.175714 0.927883 O\n0.129574 0.867506 0.442562 O\n0.629574 0.632495 0.942561 O\n0.129572 0.367504 0.057439 O\n0.629573 0.132495 0.557438 O\n0.572027 0.874472 0.251596 O\n0.698167 0.435446 0.715117 O\n0.572028 0.374472 0.248403 O\n0.072026 0.125528 0.748404 O\n0.698167 0.935446 0.784883 O\n0.198167 0.564554 0.284884 O\n0.629467 0.675714 0.572116 O\n0.198165 0.064554 0.215116 O\n0.072027 0.625528 0.751598 O\n0.129466 0.824285 0.072117 O\n",
"nsites": 28,
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"formula_full": "Li4 Ni4 P4 O16",
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},
{
"id": "jvasp-105587",
"created_at": "2022-09-04T14:36:48.861320Z",
"updated_at": "2022-09-04T14:36:48.861350Z",
"structure_string": "Li1 Ni3 O1 F5\n1.0\n4.416492 0.000002 2.565316\n-1.373024 4.621874 -2.646056\n0.002094 0.002154 5.148975\nLi Ni O F\n1 3 1 5\ndirect\n0.146978 0.430248 0.162890 Li\n0.367931 0.027182 0.329687 Ni\n0.656231 0.951126 0.623450 Ni\n0.833656 0.569698 0.878831 Ni\n0.545321 0.750376 0.258094 O\n0.061844 0.247253 0.445695 F\n0.255409 0.760636 0.929751 F\n0.760597 0.257134 0.057909 F\n0.437112 0.259062 0.753810 F\n0.934918 0.747275 0.559877 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.6454586542153695,
"density_atomic": 0.09515103909729132,
"volume": 105.09606720926153,
"volume_molar": 6.329033100565933,
"formula_full": "Li1 Ni3 O1 F5",
"formula_reduced": "LiNi3OF5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 1
},
{
"id": "jvasp-111969",
"created_at": "2022-09-04T14:38:42.717168Z",
"updated_at": "2022-09-04T14:38:42.717193Z",
"structure_string": "Li8 Ni6 O4 F12\n1.0\n5.021341 -0.008359 0.881867\n-1.561266 11.195563 -0.814004\n-0.000324 -0.008179 5.090821\nLi Ni O F\n8 6 4 12\ndirect\n0.016780 -0.001253 0.011968 Li\n0.516779 0.498747 0.011968 Li\n0.108230 0.126240 0.488011 Li\n0.608229 0.626240 0.488010 Li\n0.259238 0.247238 0.989078 Li\n0.759236 0.747237 0.989077 Li\n0.365747 0.377757 0.510929 Li\n0.865746 0.877757 0.510929 Li\n0.062505 0.562509 0.750001 Ni\n0.180509 0.682382 0.249194 Ni\n0.944487 0.442620 0.250811 Ni\n0.562506 0.062509 0.750002 Ni\n0.680513 0.182383 0.249195 Ni\n0.444485 0.942619 0.250811 Ni\n0.259927 0.534497 0.388908 O\n0.759931 0.034497 0.388911 O\n0.365067 0.090505 0.111096 O\n0.865069 0.590505 0.111096 O\n0.040223 0.279380 0.350553 F\n0.918565 0.150004 0.880410 F\n0.418563 0.650004 0.880409 F\n0.706446 0.474997 0.619595 F\n0.206445 0.974997 0.619597 F\n0.438295 0.217862 0.617586 F\n0.938293 0.717861 0.617585 F\n0.186705 0.407144 0.882416 F\n0.686704 0.907144 0.882417 F\n0.584776 0.345617 0.149450 F\n0.084776 0.845617 0.149451 F\n0.540221 0.779380 0.350553 F\n",
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"formula_full": "Li8 Ni6 O4 F12",
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},
{
"id": "jvasp-110321",
"created_at": "2022-09-04T14:38:36.939194Z",
"updated_at": "2022-09-04T14:38:36.939220Z",
"structure_string": "Li2 Ni3 O3 F2\n1.0\n2.920377 0.077164 -10.555789\n0.020481 2.921325 -10.555789\n-0.075681 -0.077164 10.952057\nLi Ni O F\n2 3 3 2\ndirect\n0.701611 0.701608 -0.000002 Li\n0.298390 0.298389 -0.000001 Li\n0.899978 0.899975 -0.000002 Ni\n0.500000 0.499998 -0.000001 Ni\n0.100023 0.100022 -0.000000 Ni\n0.399163 0.399161 -0.000001 O\n0.000000 0.000000 0.000000 O\n0.600838 0.600836 -0.000002 O\n0.204769 0.204769 -0.000001 F\n0.795231 0.795228 -0.000002 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.161230954816467,
"density_atomic": 0.11263217120143715,
"volume": 88.78457987030622,
"volume_molar": 5.346732372964466,
"formula_full": "Li2 Ni3 O3 F2",
"formula_reduced": "Li2Ni3O3F2",
"formula_anonymous": "A2B2C3D3",
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"spacegroup": 139
}
]
}