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{
"id": "jvasp-29119",
"created_at": "2022-09-04T14:37:08.816857Z",
"updated_at": "2022-09-04T14:37:08.816868Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.345557 0.000008 -0.000791\n-1.672772 2.897318 0.000778\n-0.008131 0.004188 33.624722\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.664906 0.331167 0.024869 Te\n0.665290 0.330733 0.137969 Te\n0.331749 0.664288 0.081351 Mo\n0.333150 0.665979 0.471504 Mo\n0.667038 0.334337 0.282762 W\n0.667993 0.335240 0.667281 W\n0.334914 0.668534 0.717060 Se\n0.666338 0.332961 0.421940 Se\n0.666667 0.332588 0.521073 Se\n0.334508 0.668776 0.617431 Se\n0.333809 0.667393 0.328122 S\n0.333654 0.668017 0.237388 S\n",
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{
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"structure_string": "Li4 Cr2 Ni2 P4 O16\n1.0\n0.000000 4.708693 -0.033133\n6.037738 0.000000 0.000000\n0.000000 -0.076285 -10.041202\nLi Cr Ni P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.525060 0.250000 0.220909 Cr\n0.474940 0.750000 0.779091 Cr\n0.043164 0.750000 0.278779 Ni\n0.956837 0.250000 0.721221 Ni\n0.421188 0.250000 0.907756 P\n0.914288 0.750000 0.594784 P\n0.085712 0.250000 0.405216 P\n0.578813 0.750000 0.092243 P\n0.287381 0.041696 0.839621 O\n0.287381 0.458304 0.839621 O\n0.770207 0.548187 0.666585 O\n0.770207 0.951814 0.666585 O\n0.241509 0.750000 0.603969 O\n0.196229 0.250000 0.550030 O\n0.803772 0.750000 0.449970 O\n0.253163 0.750000 0.092869 O\n0.229793 0.048187 0.333415 O\n0.229793 0.451814 0.333415 O\n0.712619 0.541696 0.160379 O\n0.712619 0.958304 0.160379 O\n0.746837 0.250000 0.907130 O\n0.295458 0.250000 0.052816 O\n0.758491 0.250000 0.396031 O\n0.704543 0.750000 0.947184 O\n",
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"formula_full": "Li4 Cr2 Ni2 P4 O16",
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{
"id": "jvasp-22922",
"created_at": "2022-09-04T14:37:30.883792Z",
"updated_at": "2022-09-04T14:37:30.883809Z",
"structure_string": "Be6 Cd8 Si6 S2 O24\n1.0\n8.535075 -0.000000 0.000000\n0.000000 8.535075 0.000000\n0.000000 0.000000 8.535075\nBe Cd Si S O\n6 8 6 2 24\ndirect\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.330039 0.330039 0.669961 Cd\n0.169961 0.169961 0.169961 Cd\n0.669961 0.669961 0.669961 Cd\n0.830039 0.169961 0.830039 Cd\n0.830039 0.830039 0.169961 Cd\n0.669961 0.330039 0.330039 Cd\n0.330039 0.669961 0.330039 Cd\n0.169961 0.830039 0.830039 Cd\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.250000 0.000000 0.500000 Si\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n0.356277 0.643434 0.072135 O\n0.356566 0.072135 0.643724 O\n0.072135 0.356277 0.643434 O\n0.072135 0.643724 0.356566 O\n0.643434 0.927866 0.643724 O\n0.927866 0.643724 0.643434 O\n0.643434 0.072135 0.356277 O\n0.356566 0.927866 0.356277 O\n0.927866 0.356277 0.356566 O\n0.143434 0.856277 0.572135 O\n0.856567 0.143723 0.572135 O\n0.856277 0.427865 0.856567 O\n0.572135 0.143434 0.856277 O\n0.143723 0.572135 0.856567 O\n0.143723 0.427865 0.143434 O\n0.356277 0.356566 0.927866 O\n0.143434 0.143723 0.427865 O\n0.856567 0.856277 0.427865 O\n0.572135 0.856567 0.143723 O\n0.427865 0.856567 0.856277 O\n0.856277 0.572135 0.143434 O\n0.643724 0.356566 0.072135 O\n0.427865 0.143434 0.143723 O\n0.643724 0.643434 0.927866 O\n",
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{
"id": "jvasp-41297",
"created_at": "2022-09-04T14:37:38.293151Z",
"updated_at": "2022-09-04T14:37:38.293177Z",
"structure_string": "Na1 Ga1 H8 N2 F6\n1.0\n-0.000000 -4.267926 4.267926\n-4.267926 4.267926 -0.000000\n-0.000000 -4.267926 -4.267926\nNa Ga H N F\n1 1 8 2 6\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.459242 0.639496 0.819748 H\n0.180253 0.360505 0.819748 H\n0.180253 0.360505 0.540758 H\n0.180253 0.639496 0.819748 H\n0.819748 0.639496 0.180253 H\n0.819748 0.360505 0.180253 H\n0.540758 0.360505 0.180253 H\n0.819748 0.639496 0.459242 H\n0.750001 0.500000 0.250000 N\n0.250000 0.500000 0.750001 N\n0.774569 0.549138 0.774569 F\n0.225431 0.000000 0.225431 F\n0.225431 0.450863 0.225431 F\n0.774569 0.000000 0.225431 F\n0.225431 0.000000 0.774569 F\n0.774570 0.000000 0.774570 F\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.11576888945016361,
"volume": 155.48218597837263,
"volume_molar": 5.201864497968102,
"formula_full": "Na1 Ga1 H8 N2 F6",
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{
"id": "jvasp-29006",
"created_at": "2022-09-04T14:37:47.126834Z",
"updated_at": "2022-09-04T14:37:47.126864Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.347535 0.000000 0.000000\n-1.673767 2.899051 -0.000020\n0.000000 -0.000370 35.949131\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333336 0.666674 0.335849 Te\n0.333306 0.666615 0.229505 Te\n0.333368 0.666738 0.089095 Mo\n0.333305 0.666613 0.476945 W\n0.666656 0.333316 0.282666 W\n0.666664 0.333332 0.654184 W\n0.666692 0.333385 0.042787 Se\n0.666624 0.333250 0.430347 Se\n0.666717 0.333436 0.135481 Se\n0.666644 0.333290 0.523550 Se\n0.333341 0.666686 0.696588 S\n0.333330 0.666661 0.611751 S\n",
"nsites": 12,
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"elements": [
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"formula_full": "Te2 Mo1 W3 Se4 S2",
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},
{
"id": "jvasp-40738",
"created_at": "2022-09-04T14:38:31.613641Z",
"updated_at": "2022-09-04T14:38:31.613675Z",
"structure_string": "Li2 Mn1 V4 Ni1 O12\n1.0\n6.633883 -0.261931 -0.048871\n-0.966885 6.568269 0.048871\n-1.466715 1.318020 5.540199\nLi Mn V Ni O\n2 1 4 1 12\ndirect\n0.276802 0.276802 0.250000 Li\n0.716947 0.716947 0.750000 Li\n0.073753 0.073752 0.750000 Mn\n0.201034 0.613244 0.774872 V\n0.388359 0.804742 0.270024 V\n0.613244 0.201033 0.725129 V\n0.804742 0.388358 0.229976 V\n0.924029 0.924029 0.250000 Ni\n0.781662 0.009725 0.821951 O\n0.605088 0.324350 0.411763 O\n0.639842 0.914660 0.277898 O\n0.684306 0.393482 0.911544 O\n0.324351 0.605088 0.088237 O\n0.081326 0.364042 0.773854 O\n0.393483 0.684305 0.588457 O\n0.210676 0.991940 0.164045 O\n0.914660 0.639842 0.222103 O\n0.009726 0.781662 0.678050 O\n0.364042 0.081325 0.726146 O\n0.991940 0.210676 0.335956 O\n",
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"elements": [
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"formula_full": "Li2 Mn1 V4 Ni1 O12",
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{
"id": "jvasp-116515",
"created_at": "2022-09-04T14:38:31.920171Z",
"updated_at": "2022-09-04T14:38:31.920191Z",
"structure_string": "Li4 Nb3 Cr3 Ni2 O16\n1.0\n5.927971 -0.003925 0.058876\n2.904791 5.167498 0.058876\n0.077860 0.045517 9.716219\nLi Nb Cr Ni O\n4 3 3 2 16\ndirect\n0.338851 0.338852 0.099472 Li\n0.986752 0.986756 0.998210 Li\n0.968400 0.968402 0.509725 Li\n0.667817 0.667819 0.617414 Li\n0.171553 0.171554 0.783993 Nb\n0.837190 0.341040 0.287419 Nb\n0.341038 0.837191 0.287419 Nb\n0.171092 0.662145 0.786984 Cr\n0.830471 0.830473 0.283038 Cr\n0.662144 0.171094 0.786984 Cr\n0.339009 0.339010 0.518961 Ni\n0.669291 0.669294 0.995718 Ni\n0.839235 0.839238 0.887960 O\n0.838057 0.319640 0.897518 O\n0.669376 0.669378 0.405052 O\n0.519242 0.971931 0.162669 O\n0.971929 0.519244 0.162669 O\n0.162491 0.162492 0.403814 O\n0.034960 0.491490 0.663756 O\n0.482910 0.482911 0.672347 O\n0.157868 0.678663 0.394509 O\n-0.001311 -0.001310 0.180568 O\n0.999780 0.999783 0.685677 O\n0.334650 0.334652 0.898921 O\n0.517399 0.517401 0.165598 O\n0.678662 0.157869 0.394509 O\n0.491489 0.034961 0.663756 O\n0.319638 0.838059 0.897518 O\n",
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"density_atomic": 0.09405007262113525,
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"formula_full": "Li4 Nb3 Cr3 Ni2 O16",
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{
"id": "jvasp-29168",
"created_at": "2022-09-04T14:38:35.847628Z",
"updated_at": "2022-09-04T14:38:35.847649Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.408001 0.000000 -0.000000\n-1.704000 2.950978 0.000028\n-0.000000 -0.000308 45.423889\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333383 0.666768 0.703811 Te\n0.666787 0.333573 0.423358 Te\n0.666541 0.333083 0.505974 Te\n0.333529 0.667058 0.621395 Te\n0.333207 0.666414 0.093954 Mo\n0.333377 0.666753 0.464800 Mo\n0.666754 0.333507 0.662632 Mo\n0.666660 0.333320 0.281622 W\n0.666572 0.333145 0.057748 Se\n0.666404 0.332809 0.130032 Se\n0.333305 0.666609 0.314933 S\n0.333479 0.666960 0.248490 S\n",
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"density_atomic": 0.02626825640488761,
"volume": 456.8251434368981,
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"formula_full": "Te4 Mo3 W1 Se2 S2",
"formula_reduced": "Te4Mo3W(SeS)2",
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{
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"created_at": "2022-09-04T14:38:46.551828Z",
"updated_at": "2022-09-04T14:38:46.551857Z",
"structure_string": "Li4 Nb2 Fe3 Co3 O16\n1.0\n5.764494 0.026191 0.064086\n2.892945 4.986076 0.064086\n-0.076987 -0.044572 9.396277\nLi Nb Fe Co O\n4 2 3 3 16\ndirect\n0.668388 0.668389 0.101192 Li\n0.000298 0.000298 0.004780 Li\n-0.000023 -0.000023 0.503669 Li\n0.334450 0.334451 0.604737 Li\n0.667179 0.667181 0.505935 Nb\n0.331443 0.331444 0.004260 Nb\n0.830514 0.830517 0.783154 Fe\n0.175512 0.655757 0.283302 Fe\n0.655755 0.175513 0.283302 Fe\n0.167848 0.167849 0.285561 Co\n0.337484 0.831134 0.784729 Co\n0.831131 0.337487 0.784729 Co\n0.163103 0.163104 0.901478 O\n0.161862 0.673866 0.900057 O\n0.331703 0.331704 0.390971 O\n0.482901 0.036223 0.166482 O\n0.036222 0.482902 0.166482 O\n0.837267 0.837269 0.399887 O\n0.966297 0.516543 0.666371 O\n0.518159 0.518161 0.666112 O\n0.833338 0.327887 0.401179 O\n-0.001572 -0.001572 0.194073 O\n-0.001431 -0.001431 0.692157 O\n0.668279 0.668282 0.887799 O\n0.485420 0.485422 0.162088 O\n0.327886 0.833340 0.401179 O\n0.516541 0.966300 0.666371 O\n0.673864 0.161864 0.900057 O\n",
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"density_atomic": 0.10393835520869874,
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"formula_full": "Li4 Nb2 Fe3 Co3 O16",
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{
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"created_at": "2022-09-04T14:35:50.690076Z",
"updated_at": "2022-09-04T14:35:50.690102Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842629 0.003699\n7.642611 0.000000 0.000000\n0.000000 -0.030760 -9.706472\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991970 0.393721 0.836444 Ca\n0.008030 0.893721 0.663555 Ca\n0.008030 0.606279 0.163555 Ca\n0.991970 0.106279 0.336444 Ca\n0.529269 0.732425 0.915931 Si\n0.470731 0.232425 0.584068 Si\n0.470731 0.267575 0.084069 Si\n0.529269 0.767575 0.415931 Si\n0.428425 0.911363 0.159020 B\n0.571575 0.411363 0.340980 B\n0.571575 0.088637 0.840979 B\n0.428425 0.588637 0.659020 B\n0.809999 0.535134 0.577354 H\n0.190001 0.035134 0.922646 H\n0.809999 0.964866 0.077354 H\n0.190001 0.464866 0.422646 H\n0.678288 0.335251 0.211212 O\n0.261007 0.413739 0.336696 O\n0.738994 0.913739 0.163304 O\n0.687385 0.588984 0.354286 O\n0.312615 0.088984 0.145714 O\n0.312615 0.411016 0.645714 O\n0.687385 0.911015 0.854286 O\n0.321712 0.835251 0.288788 O\n0.678288 0.164749 0.711212 O\n0.241711 0.095460 0.535986 O\n0.325914 0.697578 0.542353 O\n0.674086 0.197578 0.957647 O\n0.674086 0.302422 0.457647 O\n0.325914 0.802422 0.042353 O\n0.758289 0.904540 0.464013 O\n0.241711 0.404540 0.035986 O\n0.261007 0.086261 0.836696 O\n0.758289 0.595460 0.964013 O\n0.321712 0.664749 0.788788 O\n0.738994 0.586261 0.663304 O\n",
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"volume": 359.2388590117253,
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"formula_full": "Ca4 Si4 B4 H4 O20",
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{
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"created_at": "2022-09-04T14:38:31.182009Z",
"updated_at": "2022-09-04T14:38:31.182031Z",
"structure_string": "Sr3 Fe2 Cu2 S2 O5\n1.0\n3.891184 -0.000000 -0.000000\n-0.000000 3.891184 -0.000000\n-1.945592 -1.945592 13.247603\nSr Fe Cu S O\n3 2 2 2 5\ndirect\n0.499999 0.499999 0.000000 Sr\n0.640332 0.640332 0.280665 Sr\n0.359668 0.359668 0.719335 Sr\n0.072050 0.072050 0.144100 Fe\n0.927949 0.927949 0.855900 Fe\n0.250000 0.749999 0.500000 Cu\n0.749999 0.250000 0.500000 Cu\n0.195392 0.195392 0.390783 S\n0.804608 0.804608 0.609217 S\n0.079372 0.579372 0.158745 O\n0.579372 0.079372 0.158745 O\n0.920627 0.420627 0.841255 O\n0.420627 0.920627 0.841255 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Sr",
"Fe",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Fe-O-S-Sr",
"density": 5.345956869399473,
"density_atomic": 0.06979546352604944,
"volume": 200.5861024875183,
"volume_molar": 8.628269597711583,
"formula_full": "Sr3 Fe2 Cu2 S2 O5",
"formula_reduced": "Sr3Fe2Cu2S2O5",
"formula_anonymous": "A2B2C2D3E5",
"energy_above_hull": 1.649435595,
"spacegroup": 139
},
{
"id": "jvasp-117294",
"created_at": "2022-09-04T14:38:26.106573Z",
"updated_at": "2022-09-04T14:38:26.106583Z",
"structure_string": "Li3 Mn2 P2 C2 O14\n1.0\n4.956982 -0.168591 -0.412461\n-0.260954 6.130285 -0.467696\n-0.069804 -0.473766 8.478466\nLi Mn P C O\n3 2 2 2 14\ndirect\n0.736686 0.542839 0.242719 Li\n0.201694 0.526933 0.816034 Li\n0.362840 0.006222 0.778845 Li\n0.182539 0.225835 0.329148 Mn\n0.796360 0.762020 0.649726 Mn\n0.278149 0.754267 0.419510 P\n0.717508 0.242781 0.564486 P\n0.255296 0.255332 0.060478 C\n0.741391 0.741475 0.937610 C\n0.522847 0.732840 0.835826 O\n0.873127 0.455243 0.654227 O\n0.717153 0.069627 0.681343 O\n0.176789 0.836350 0.581166 O\n0.416561 0.286643 0.522399 O\n0.583075 0.705158 0.444791 O\n0.447948 0.291544 0.181054 O\n0.109467 0.538319 0.341568 O\n0.249434 0.923788 0.301041 O\n0.293662 0.271390 0.918048 O\n0.745017 0.705373 0.076712 O\n0.021196 0.200909 0.109930 O\n0.850410 0.162818 0.412589 O\n0.966767 0.788480 0.867810 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.8590356569433752,
"density_atomic": 0.08986592742492798,
"volume": 255.936823433038,
"volume_molar": 6.701250332091397,
"formula_full": "Li3 Mn2 P2 C2 O14",
"formula_reduced": "Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy_above_hull": 3.3628636731634183,
"spacegroup": 1
}
]
}