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{
"id": "jvasp-102410",
"created_at": "2022-09-04T14:37:13.432271Z",
"updated_at": "2022-09-04T14:37:13.432292Z",
"structure_string": "Na2 Li1 Er1 Cl6\n1.0\n6.179428 -0.000000 3.567694\n2.059809 5.826020 3.567694\n-0.000000 -0.000000 7.135389\nNa Li Er Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Er\n0.744777 0.255224 0.255223 Cl\n0.255224 0.255224 0.744776 Cl\n0.255224 0.744776 0.744776 Cl\n0.255224 0.744776 0.255223 Cl\n0.744777 0.255224 0.744776 Cl\n0.744777 0.744776 0.255223 Cl\n",
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"structure_string": "Mg6 Nb1 Si1\n1.0\n6.149716 0.220070 0.000000\n-2.884272 4.995705 0.000000\n0.000000 0.000000 5.049085\nMg Nb Si\n6 1 1\ndirect\n0.652856 0.327058 0.250000 Mg\n0.652856 0.825796 0.250000 Mg\n0.339991 0.163111 0.749999 Mg\n0.339991 0.676880 0.749999 Mg\n0.857811 0.178906 0.749999 Mg\n0.848196 0.674097 0.749999 Mg\n0.148303 0.824150 0.250000 Nb\n0.159996 0.329997 0.250000 Si\n",
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{
"id": "jvasp-10256",
"created_at": "2022-09-04T14:38:11.802118Z",
"updated_at": "2022-09-04T14:38:11.802143Z",
"structure_string": "Na6 Al2 As4\n1.0\n5.751562 0.000000 -2.348284\n-1.167607 6.094576 -2.859775\n0.024500 0.058773 8.277688\nNa Al As\n6 2 4\ndirect\n0.311862 0.614132 0.623724 Na\n0.688137 0.385868 0.376276 Na\n0.188137 -0.009592 0.376276 Na\n0.811862 0.009591 0.623724 Na\n0.250000 0.500000 -0.000000 Na\n0.750000 0.500000 0.000000 Na\n0.750000 -0.000000 0.000000 Al\n0.250000 -0.000000 0.000000 Al\n0.894902 0.691781 0.789806 As\n0.105097 0.308219 0.210194 As\n0.605097 0.901977 0.210194 As\n0.394902 0.098024 0.789806 As\n",
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"formula_full": "Na6 Al2 As4",
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{
"id": "jvasp-20931",
"created_at": "2022-09-04T14:38:15.886417Z",
"updated_at": "2022-09-04T14:38:15.886447Z",
"structure_string": "Ca8 B8 O20\n1.0\n0.000000 7.193193 0.066067\n5.204576 0.000000 0.000000\n0.000000 -0.604763 -11.527511\nCa B O\n8 8 20\ndirect\n0.381178 0.563307 0.632637 Ca\n0.618822 0.063306 0.867363 Ca\n0.618822 0.436694 0.367363 Ca\n0.381178 0.936695 0.132637 Ca\n0.875645 0.600851 0.665290 Ca\n0.124355 0.100851 0.834710 Ca\n0.124355 0.399149 0.334710 Ca\n0.875645 0.899150 0.165290 Ca\n0.845031 0.923028 0.404644 B\n0.154968 0.423028 0.095356 B\n0.154968 0.076973 0.595356 B\n0.845032 0.576973 0.904644 B\n0.337914 0.561900 0.910984 B\n0.337914 0.938101 0.410984 B\n0.662086 0.438101 0.089016 B\n0.662086 0.061900 0.589015 B\n0.409341 0.418745 0.825008 O\n0.145436 0.645379 0.156370 O\n0.854563 0.145378 0.343629 O\n0.106147 0.306192 0.641841 O\n0.893853 0.806192 0.858159 O\n0.893853 0.693809 0.358159 O\n0.106147 0.193809 0.141841 O\n0.590659 0.918746 0.674991 O\n0.409341 0.081255 0.325008 O\n0.230322 0.406081 0.985026 O\n0.643591 0.320514 0.571605 O\n0.356409 0.820515 0.928394 O\n0.356409 0.679486 0.428394 O\n0.643591 0.179486 0.071605 O\n0.769678 0.593920 0.014973 O\n0.230321 0.093919 0.485027 O\n0.145437 0.854622 0.656370 O\n0.769678 0.906081 0.514973 O\n0.590659 0.581255 0.174991 O\n0.854563 0.354622 0.843629 O\n",
"nsites": 36,
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],
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{
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"created_at": "2022-09-04T14:36:32.606724Z",
"updated_at": "2022-09-04T14:36:32.606744Z",
"structure_string": "Al2 Zn1 S4\n1.0\n3.760386 -3.760386 -0.000000\n3.760386 3.760386 -0.000000\n-3.760386 0.000000 5.194575\nAl Zn S\n2 1 4\ndirect\n0.500001 0.500001 0.000000 Al\n0.250000 0.750001 0.500000 Al\n0.000000 0.000000 0.000000 Zn\n0.615189 0.129650 0.738446 S\n0.123258 0.608796 0.738446 S\n0.870351 0.876743 0.261555 S\n0.391205 0.384812 0.261555 S\n",
"nsites": 7,
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"formula_full": "Al2 Zn1 S4",
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"spacegroup": 82
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{
"id": "jvasp-94102",
"created_at": "2022-09-04T14:36:04.474186Z",
"updated_at": "2022-09-04T14:36:04.474219Z",
"structure_string": "Mg6 Cr1 Ni1\n1.0\n6.061844 0.012680 0.000000\n-3.019940 5.230690 0.000000\n0.000000 0.000000 4.793545\nMg Cr Ni\n6 1 1\ndirect\n0.664237 0.333043 0.250000 Mg\n0.664237 0.831193 0.250000 Mg\n0.324070 0.166837 0.749999 Mg\n0.324070 0.657234 0.749999 Mg\n0.854622 0.177312 0.749999 Mg\n0.845555 0.672779 0.749999 Mg\n0.162859 0.831428 0.250000 Cr\n0.160348 0.330173 0.250000 Ni\n",
"nsites": 8,
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"density": 2.799140906342175,
"density_atomic": 0.05257088229438125,
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"formula_full": "Mg6 Cr1 Ni1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-97511",
"created_at": "2022-09-04T14:36:06.288554Z",
"updated_at": "2022-09-04T14:36:06.288581Z",
"structure_string": "K4 Cu4 Cl12\n1.0\n3.907584 0.702752 0.000000\n0.466859 10.402268 0.000000\n0.000000 0.000000 12.299793\nK Cu Cl\n4 4 12\ndirect\n0.509399 0.491220 0.167366 K\n0.490600 0.008780 0.667365 K\n0.490600 0.508780 0.832634 K\n0.509399 -0.008781 0.332634 K\n0.776659 0.362596 0.551703 Cu\n0.776659 0.862596 0.948297 Cu\n0.223340 0.137404 0.051703 Cu\n0.223340 0.637404 0.448297 Cu\n0.633766 0.586668 0.587360 Cl\n-0.113668 0.178096 0.202845 Cl\n0.895703 0.649860 -0.002757 Cl\n0.366233 0.913333 0.087360 Cl\n0.113668 0.821904 0.797154 Cl\n0.366233 0.413333 0.412640 Cl\n0.895703 0.149859 0.502757 Cl\n0.113668 0.321904 0.702845 Cl\n-0.113668 0.678096 0.297154 Cl\n0.633766 0.086667 0.912639 Cl\n0.104296 0.850141 0.497243 Cl\n0.104296 0.350140 0.002757 Cl\n",
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],
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{
"id": "jvasp-35164",
"created_at": "2022-09-04T14:37:30.115888Z",
"updated_at": "2022-09-04T14:37:30.115925Z",
"structure_string": "Li4 Ca2 Mg1 Si2 N6\n1.0\n-0.022028 0.000000 -5.621906\n-2.930408 -4.903149 0.241172\n-2.930408 4.903149 0.241172\nLi Ca Mg Si N\n4 2 1 2 6\ndirect\n0.625653 0.988358 0.332416 Li\n0.625653 0.332416 0.988358 Li\n0.374349 0.011643 0.667585 Li\n0.374349 0.667585 0.011643 Li\n0.000000 0.322235 0.677765 Ca\n0.000000 0.677765 0.322235 Ca\n0.000000 0.000000 0.000000 Mg\n0.367998 0.319813 0.319813 Si\n0.632003 0.680188 0.680188 Si\n0.311345 0.623190 0.623190 N\n0.688656 0.376811 0.376811 N\n0.253009 0.031066 0.320787 N\n0.253009 0.320787 0.031066 N\n0.746992 0.968935 0.679214 N\n0.746992 0.679214 0.968935 N\n",
"nsites": 15,
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"elements": [
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],
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"volume_molar": 6.488083429902612,
"formula_full": "Li4 Ca2 Mg1 Si2 N6",
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{
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"created_at": "2022-09-04T14:35:47.053819Z",
"updated_at": "2022-09-04T14:35:47.053844Z",
"structure_string": "Li8 Co1 O5 F1\n1.0\n5.243399 0.008417 -0.027492\n-2.143334 4.814675 0.023259\n-2.461346 -1.228364 5.021623\nLi Co O F\n8 1 5 1\ndirect\n0.241598 0.466366 0.355533 Li\n0.125003 0.229552 0.662022 Li\n0.409856 0.888315 0.647185 Li\n0.719125 0.365371 0.011497 Li\n0.325266 0.682111 0.981022 Li\n0.570909 0.096410 0.342709 Li\n0.900008 0.795154 0.364365 Li\n0.762835 0.523295 0.656944 Li\n0.949739 0.961924 0.974452 Co\n0.495512 0.581123 0.761138 O\n0.865299 0.104412 0.231498 O\n0.161791 0.771198 0.228832 O\n0.811695 0.203110 0.751715 O\n0.115031 0.887458 0.756330 O\n0.546335 0.444205 0.274760 F\n",
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{
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"created_at": "2022-09-04T14:36:54.793863Z",
"updated_at": "2022-09-04T14:36:54.793888Z",
"structure_string": "Li2 Fe1 P4 O12\n1.0\n-5.137428 -0.176338 0.203737\n2.644428 6.774678 -0.350405\n-0.774804 -2.791878 -6.528800\nLi Fe P O\n2 1 4 12\ndirect\n0.942143 0.275908 0.437948 Li\n0.057856 0.724091 0.562051 Li\n0.000000 0.000000 0.000000 Fe\n0.550472 0.205758 0.788538 P\n0.438071 0.578106 0.769932 P\n0.561928 0.421893 0.230067 P\n0.449527 0.794241 0.211461 P\n0.300302 0.011987 0.806065 O\n0.590335 0.659175 0.269783 O\n0.749894 0.727459 0.792958 O\n0.247933 0.561716 0.614697 O\n0.752066 0.438283 0.385302 O\n0.699697 0.988012 0.193934 O\n0.409664 0.340824 0.730215 O\n0.307740 0.640832 0.986640 O\n0.692259 0.359167 0.013358 O\n0.774443 0.170464 0.654647 O\n0.250105 0.272540 0.207041 O\n0.225556 0.829535 0.345351 O\n",
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{
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"created_at": "2022-09-04T14:36:38.029552Z",
"updated_at": "2022-09-04T14:36:38.029572Z",
"structure_string": "K2 Na1 Tm1 Cl6\n1.0\n6.406977 -0.000000 3.699070\n2.135659 6.040556 3.699070\n-0.000000 -0.000000 7.398140\nK Na Tm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tm\n0.754191 0.245809 0.245809 Cl\n0.245809 0.245809 0.754191 Cl\n0.245809 0.754191 0.754191 Cl\n0.245809 0.754191 0.245809 Cl\n0.754191 0.245809 0.754191 Cl\n0.754191 0.754191 0.245809 Cl\n",
"nsites": 10,
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"volume": 286.32061968992065,
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{
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"created_at": "2022-09-04T14:36:19.728857Z",
"updated_at": "2022-09-04T14:36:19.728876Z",
"structure_string": "Sr1 Mg6 Nb1\n1.0\n6.318287 -1.693638 0.000000\n-4.625878 8.012255 0.000000\n0.000000 0.000000 4.522789\nSr Mg Nb\n1 6 1\ndirect\n0.249984 0.374991 0.250000 Sr\n0.750005 0.375021 0.250000 Mg\n0.750005 0.874981 0.250000 Mg\n0.250015 0.097612 0.750000 Mg\n0.250014 0.652402 0.750000 Mg\n0.695091 0.097546 0.750000 Mg\n0.804866 0.652432 0.750000 Mg\n0.250022 0.875010 0.250000 Nb\n",
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"formula_full": "Sr1 Mg6 Nb1",
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}
]
}