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{
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"results": [
{
"id": "jvasp-47623",
"created_at": "2022-09-04T14:35:45.279117Z",
"updated_at": "2022-09-04T14:35:45.279146Z",
"structure_string": "Li4 Fe4 Co4 O16\n1.0\n5.688591 -0.000000 -0.000000\n0.000000 5.688591 0.000000\n0.000000 0.000000 8.095630\nLi Fe Co O\n4 4 4 16\ndirect\n0.000000 0.241660 0.000000 Li\n0.000000 0.758340 0.500000 Li\n0.241660 0.000000 0.250000 Li\n0.758340 0.000000 0.750000 Li\n0.252259 0.252259 0.625000 Fe\n0.252259 0.747740 0.875000 Fe\n0.747740 0.252259 0.375000 Fe\n0.747740 0.747740 0.125000 Fe\n0.756826 0.500000 0.750000 Co\n0.500000 0.756826 0.500000 Co\n0.500000 0.243173 0.000000 Co\n0.243173 0.500000 0.250000 Co\n0.731819 0.984776 0.494781 O\n0.731819 0.015223 0.005219 O\n0.735621 0.487158 0.983689 O\n0.735621 0.512841 0.516311 O\n0.512841 0.735621 0.733689 O\n0.512841 0.264379 0.766311 O\n0.487158 0.735621 0.266311 O\n0.015223 0.731819 0.244781 O\n0.264379 0.512841 0.483689 O\n0.264379 0.487158 0.016311 O\n0.268181 0.984776 0.505219 O\n0.268181 0.015223 0.994781 O\n0.984776 0.268181 0.744781 O\n0.015223 0.268181 0.255219 O\n0.487158 0.264379 0.233689 O\n0.984776 0.731819 0.755219 O\n",
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],
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"formula_full": "Li4 Fe4 Co4 O16",
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{
"id": "jvasp-57350",
"created_at": "2022-09-04T14:38:14.912086Z",
"updated_at": "2022-09-04T14:38:14.912104Z",
"structure_string": "Na2 Ni2 As2 O8\n1.0\n4.802576 -0.002176 7.991028\n2.214882 4.261342 7.991028\n-0.003585 -0.002176 9.323156\nNa Ni As O\n2 2 2 8\ndirect\n0.713130 0.713127 0.713129 Na\n0.286872 0.286871 0.286872 Na\n0.835578 0.835574 0.835576 Ni\n0.164425 0.164424 0.164424 Ni\n0.433890 0.433888 0.433889 As\n0.566113 0.566110 0.566112 As\n0.463728 0.783729 0.115572 O\n0.536274 0.216269 0.884429 O\n0.115572 0.463727 0.783730 O\n0.783731 0.115570 0.463728 O\n0.370603 0.370602 0.370603 O\n0.216271 0.884428 0.536273 O\n0.629399 0.629396 0.629398 O\n0.884430 0.536271 0.216271 O\n",
"nsites": 14,
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"elements": [
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"As",
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],
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"density": 3.8355110832807937,
"density_atomic": 0.073292917929206,
"volume": 191.01436258169815,
"volume_molar": 8.216538418919024,
"formula_full": "Na2 Ni2 As2 O8",
"formula_reduced": "NaNiAsO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 148
},
{
"id": "jvasp-11481",
"created_at": "2022-09-04T14:38:14.919227Z",
"updated_at": "2022-09-04T14:38:14.919255Z",
"structure_string": "Rb2 Li2 Cr2 O8\n1.0\n2.690078 -4.659352 -0.000000\n2.690078 4.659352 -0.000000\n0.000000 0.000000 9.213122\nRb Li Cr O\n2 2 2 8\ndirect\n0.000000 0.000000 0.494469 Rb\n0.000000 0.000000 0.994469 Rb\n0.666667 0.333333 0.680383 Li\n0.333333 0.666667 0.180383 Li\n0.333333 0.666667 0.791531 Cr\n0.666667 0.333333 0.291531 Cr\n0.619683 0.965250 0.734360 O\n0.034751 0.654433 0.734360 O\n0.345567 0.380318 0.734360 O\n0.965250 0.619683 0.234360 O\n0.666667 0.333333 0.471939 O\n0.333333 0.666667 0.971938 O\n0.380318 0.345567 0.234360 O\n0.654433 0.034751 0.234360 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Rb",
"density": 2.996779614281611,
"density_atomic": 0.06061789119179148,
"volume": 230.9549165229918,
"volume_molar": 9.93459297511076,
"formula_full": "Rb2 Li2 Cr2 O8",
"formula_reduced": "RbLiCrO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 159
},
{
"id": "jvasp-59199",
"created_at": "2022-09-04T14:38:10.121049Z",
"updated_at": "2022-09-04T14:38:10.121076Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.058602 0.000000 0.000000\n0.000000 6.799233 0.000000\n0.000000 0.000000 10.168468\nLi Mn P O\n4 4 4 16\ndirect\n0.317513 0.787135 0.846766 Li\n0.817513 0.287135 0.653235 Li\n0.182486 0.787135 0.346765 Li\n0.682486 0.287135 0.153235 Li\n0.316843 0.286577 0.844908 Mn\n0.816843 0.786576 0.655092 Mn\n0.183156 0.286577 0.344908 Mn\n0.683156 0.786576 0.155092 Mn\n0.820008 0.036800 0.907305 P\n0.320008 0.536800 0.592696 P\n0.679991 0.036800 0.407305 P\n0.179991 0.536800 0.092695 P\n0.375899 0.029612 0.386097 O\n0.247972 0.543492 0.444728 O\n0.752028 0.043493 0.555273 O\n0.786934 0.224606 0.337886 O\n0.195251 0.349951 0.655260 O\n0.213066 0.724606 0.662114 O\n0.713066 0.224606 0.837886 O\n0.875898 0.529612 0.113904 O\n0.747972 0.043493 0.055273 O\n0.252028 0.543492 0.944728 O\n0.286934 0.724606 0.162114 O\n0.304748 0.349951 0.155260 O\n0.804748 0.849951 0.344740 O\n0.124101 0.029612 0.886097 O\n0.695251 0.849951 0.844740 O\n0.624101 0.529612 0.613904 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08005935181852321,
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"volume_molar": 7.522095324542294,
"formula_full": "Li4 Mn4 P4 O16",
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},
{
"id": "jvasp-24267",
"created_at": "2022-09-04T14:38:19.472626Z",
"updated_at": "2022-09-04T14:38:19.472650Z",
"structure_string": "Rb4 Ge4 Bi4 S16\n1.0\n0.000000 6.634649 -0.007339\n6.811080 0.000000 0.000000\n0.000000 -5.624196 -16.935074\nRb Ge Bi S\n4 4 4 16\ndirect\n0.275130 0.746760 0.533868 Rb\n0.724869 0.246760 0.966132 Rb\n0.724870 0.253240 0.466132 Rb\n0.275130 0.753240 0.033868 Rb\n0.206377 0.230677 0.658654 Ge\n0.793622 0.730677 0.841346 Ge\n0.793623 0.769323 0.341346 Ge\n0.206377 0.269323 0.158654 Ge\n0.761673 0.215330 0.220681 Bi\n0.761673 0.284670 0.720681 Bi\n0.238327 0.715330 0.279319 Bi\n0.238326 0.784670 0.779319 Bi\n0.582950 0.826382 0.216814 S\n-0.002401 0.501547 0.355798 S\n0.582950 0.673618 0.716814 S\n0.586901 0.757933 0.418176 S\n0.030246 0.012244 0.364189 S\n0.413098 0.242067 0.581824 S\n0.969753 0.987756 0.635811 S\n0.586901 0.742067 0.918176 S\n0.417050 0.326382 0.283186 S\n-0.002401 -0.001547 0.855798 S\n0.002400 0.498454 0.644202 S\n0.002400 0.001547 0.144202 S\n0.417049 0.173618 0.783186 S\n0.969754 0.512244 0.135811 S\n0.413099 0.257933 0.081824 S\n0.030246 0.487756 0.864189 S\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Bi-Ge-Rb-S",
"density": 4.297730048020806,
"density_atomic": 0.03657442323324254,
"volume": 765.5623117127044,
"volume_molar": 16.465442863160366,
"formula_full": "Rb4 Ge4 Bi4 S16",
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"formula_anonymous": "ABCD4",
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},
{
"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",
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],
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"density": 4.622474730888727,
"density_atomic": 0.10557528687281016,
"volume": 132.6067909895072,
"volume_molar": 5.704119721933657,
"formula_full": "Li2 Mn2 Ni2 O8",
"formula_reduced": "LiMnNiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-52825",
"created_at": "2022-09-04T14:36:13.762685Z",
"updated_at": "2022-09-04T14:36:13.762716Z",
"structure_string": "Rb3 H3 Se3 O12\n1.0\n-4.631904 0.003311 0.003781\n-0.077088 -7.516054 -0.003675\n2.228007 3.732364 9.636576\nRb H Se O\n3 3 3 12\ndirect\n0.997883 0.492660 0.000268 Rb\n0.427913 0.919944 0.670295 Rb\n0.570698 0.251099 0.328702 Rb\n0.457083 0.873156 0.008111 H\n0.852890 0.554277 0.685036 H\n0.147236 0.870641 0.316379 H\n0.989522 0.001218 0.997150 Se\n0.295312 0.407016 0.665143 Se\n0.706943 0.742462 0.334527 Se\n0.929833 0.848872 0.260355 O\n0.070532 0.588447 0.740264 O\n0.918456 0.691763 0.461423 O\n0.085079 0.231694 0.537813 O\n0.475646 0.908672 0.393667 O\n0.290593 0.891350 0.064303 O\n0.945629 0.187608 0.131101 O\n0.065671 0.060863 0.871439 O\n0.468027 0.346506 0.795222 O\n0.706295 0.834714 0.935652 O\n0.524728 0.513551 0.606590 O\n0.536121 0.553897 0.203775 O\n",
"nsites": 21,
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"elements": [
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],
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"density_atomic": 0.06259586468737265,
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"formula_full": "Rb3 H3 Se3 O12",
"formula_reduced": "RbHSeO4",
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"spacegroup": 1
},
{
"id": "jvasp-47552",
"created_at": "2022-09-04T14:36:35.036654Z",
"updated_at": "2022-09-04T14:36:35.036669Z",
"structure_string": "Li2 V2 Si2 O8\n1.0\n-0.000000 3.897442 3.897442\n4.197291 -0.091294 3.988737\n4.197291 3.988737 -0.091294\nLi V Si O\n2 2 2 8\ndirect\n0.006042 0.993960 0.993960 Li\n0.243960 0.256040 0.256040 Li\n0.625001 0.625000 0.125000 V\n0.625001 0.125000 0.625000 V\n0.625001 0.625000 0.625000 Si\n0.125001 0.625000 0.625000 Si\n0.831157 0.411425 0.411425 O\n0.345993 0.411425 0.411425 O\n0.380316 0.830594 0.408776 O\n0.869686 0.841224 0.419406 O\n0.869686 0.419406 0.841224 O\n0.380316 0.408776 0.830594 O\n0.418845 0.838574 0.838574 O\n0.904009 0.838574 0.838574 O\n",
"nsites": 14,
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],
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"density_atomic": 0.10487834757233605,
"volume": 133.48799179300576,
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"formula_full": "Li2 V2 Si2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
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{
"id": "jvasp-46394",
"created_at": "2022-09-04T14:38:09.485568Z",
"updated_at": "2022-09-04T14:38:09.485603Z",
"structure_string": "Li4 Mn4 B4 O16\n1.0\n4.433910 0.000000 0.000000\n0.000000 5.472424 0.000000\n0.000000 0.000000 9.402558\nLi Mn B O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.989434 0.250000 0.729442 Mn\n0.510566 0.250000 0.229442 Mn\n0.489434 0.749999 0.770559 Mn\n0.010566 0.749999 0.270559 Mn\n0.561960 0.749999 0.090760 B\n0.938041 0.749999 0.590761 B\n0.061960 0.250000 0.409240 B\n0.438041 0.250000 0.909240 B\n0.244289 0.749999 0.102775 O\n0.255711 0.749999 0.602775 O\n0.680925 0.749999 0.946550 O\n0.819075 0.749999 0.446550 O\n0.775388 0.539003 0.669790 O\n0.724612 0.539003 0.169790 O\n0.224612 0.460996 0.330211 O\n0.224612 0.039003 0.330211 O\n0.744289 0.250000 0.397225 O\n0.319075 0.250000 0.053450 O\n0.755711 0.250000 0.897225 O\n0.180925 0.250000 0.553450 O\n0.775388 0.960996 0.669790 O\n0.275388 0.039003 0.830211 O\n0.275388 0.460996 0.830211 O\n0.724612 0.960996 0.169790 O\n",
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],
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"density_atomic": 0.12272849198222896,
"volume": 228.1458815940995,
"volume_molar": 4.906880759907002,
"formula_full": "Li4 Mn4 B4 O16",
"formula_reduced": "LiMnBO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-112387",
"created_at": "2022-09-04T14:38:40.202107Z",
"updated_at": "2022-09-04T14:38:40.202135Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n3.455736 -0.000000 0.000000\n0.000000 11.201095 0.000000\n0.000000 -0.000000 12.860619\nTi Cr Ag S\n4 4 4 16\ndirect\n-0.000000 0.800454 0.115571 Ti\n0.500001 0.199546 0.615571 Ti\n-0.000000 0.822768 0.588812 Ti\n0.500001 0.177232 0.088812 Ti\n0.500001 0.691685 0.888725 Cr\n-0.000000 0.308315 0.388725 Cr\n0.500001 0.663112 0.409293 Cr\n-0.000000 0.336887 0.909293 Cr\n0.500001 0.005082 0.818312 Ag\n-0.000000 0.498645 0.187008 Ag\n0.000000 -0.005082 0.318312 Ag\n0.500001 0.501354 0.687008 Ag\n0.500001 0.950965 0.146080 S\n-0.000000 0.548131 0.848706 S\n-0.000000 0.130308 0.962210 S\n0.500001 0.377466 0.032353 S\n0.500001 0.869691 0.462210 S\n-0.000000 0.622533 0.532353 S\n0.500001 0.164856 0.428742 S\n0.500001 0.784895 0.714826 S\n-0.000000 0.835144 0.928742 S\n0.500001 0.656138 0.069157 S\n-0.000000 0.215104 0.214826 S\n0.500001 0.285275 0.790205 S\n0.500001 0.451869 0.348706 S\n-0.000000 0.714724 0.290205 S\n-0.000000 0.343861 0.569157 S\n-0.000000 0.049035 0.646080 S\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.483056483339446,
"density_atomic": 0.056246450520955074,
"volume": 497.8091904584872,
"volume_molar": 10.706703630580925,
"formula_full": "Ti4 Cr4 Ag4 S16",
"formula_reduced": "TiCrAgS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 31
},
{
"id": "jvasp-111898",
"created_at": "2022-09-04T14:38:48.320372Z",
"updated_at": "2022-09-04T14:38:48.320397Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n4.722610 0.011478 0.000058\n-0.015163 6.276704 0.000100\n-0.000366 0.000025 10.122512\nLi Cr P O\n4 4 4 16\ndirect\n0.251257 0.270136 0.297596 Li\n0.748748 0.729860 0.797601 Li\n0.751230 0.229841 0.796540 Li\n0.248772 0.770161 0.296534 Li\n0.794943 0.501987 0.078688 Cr\n0.205060 0.498016 0.578686 Cr\n0.294902 -0.001930 0.015451 Cr\n0.705100 0.001926 0.515450 Cr\n0.662896 0.521496 0.388939 P\n0.337100 0.478506 0.888941 P\n0.162924 0.978500 0.705191 P\n0.837077 0.021496 0.205191 P\n0.989242 0.515286 0.397495 O\n0.010756 0.484717 0.897495 O\n0.447811 0.488380 0.743820 O\n0.552188 0.511617 0.243816 O\n0.530669 0.728141 0.447912 O\n0.469333 0.271862 0.947921 O\n0.030712 0.771825 0.646257 O\n0.052173 0.988484 0.850301 O\n-0.020882 0.830759 0.131080 O\n0.020873 0.169239 0.631076 O\n0.489272 0.984702 0.696653 O\n0.510732 0.015292 0.196652 O\n0.520841 0.330718 0.463002 O\n0.947829 0.011515 0.350300 O\n0.969289 0.228167 0.146251 O\n0.479152 0.669285 0.962999 O\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 19
},
{
"id": "jvasp-47811",
"created_at": "2022-09-04T14:37:00.734174Z",
"updated_at": "2022-09-04T14:37:00.734202Z",
"structure_string": "Li3 Fe3 Si3 O12\n1.0\n2.749404 -4.762108 0.000000\n2.749404 4.762108 -0.000000\n0.000000 -0.000000 11.437591\nLi Fe Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.166667 Li\n0.500000 -0.000001 0.500000 Fe\n0.499999 0.499999 0.166667 Fe\n-0.000001 0.500000 0.833333 Fe\n0.500000 -0.000001 0.000000 Si\n0.499999 0.499999 0.666667 Si\n-0.000001 0.500000 0.333333 Si\n0.393522 0.221544 0.582954 O\n0.393523 0.171978 0.083713 O\n0.778455 0.606476 0.750379 O\n0.828020 0.606476 0.249621 O\n0.171978 0.393523 0.249621 O\n0.221543 0.828021 0.916287 O\n0.606476 0.828020 0.083713 O\n0.606476 0.778455 0.582954 O\n0.778455 0.171978 0.916287 O\n0.171978 0.778455 0.417046 O\n0.221544 0.393522 0.750379 O\n0.828021 0.221543 0.417046 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.575922353560678,
"density_atomic": 0.07011596828375441,
"volume": 299.5038150940806,
"volume_molar": 8.58882920311222,
"formula_full": "Li3 Fe3 Si3 O12",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4451483,
"spacegroup": 181
}
]
}