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{
"id": "jvasp-47796",
"created_at": "2022-09-04T14:36:40.374858Z",
"updated_at": "2022-09-04T14:36:40.374882Z",
"structure_string": "Li4 Fe2 Si2 O8\n1.0\n3.670583 3.853442 0.000000\n-3.670583 3.853442 0.000000\n0.000000 0.000000 6.166559\nLi Fe Si O\n4 2 2 8\ndirect\n0.320746 0.679254 0.500000 Li\n0.187740 0.187740 0.750000 Li\n0.812259 0.812259 0.250000 Li\n0.679254 0.320746 0.000000 Li\n0.177066 0.177066 0.250000 Fe\n0.822934 0.822934 0.750000 Fe\n0.321807 0.678192 0.000000 Si\n0.678192 0.321807 0.500000 Si\n0.189622 0.798899 0.221716 O\n0.201101 0.810377 0.778284 O\n0.292448 0.369804 -0.001612 O\n0.630196 0.707551 0.001612 O\n0.369804 0.292448 0.501612 O\n0.707551 0.630196 0.498388 O\n0.810377 0.201101 0.721716 O\n0.798899 0.189622 0.278284 O\n",
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{
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"structure_string": "Li2 Fe2 Si2 O8\n1.0\n0.000000 5.029563 -0.023697\n5.402455 0.000000 0.000000\n0.000000 -4.975554 -6.266187\nLi Fe Si O\n2 2 2 8\ndirect\n0.240485 0.338834 0.756655 Li\n0.240484 0.661167 0.256655 Li\n0.991167 0.167898 0.008483 Fe\n0.991167 0.832103 0.508483 Fe\n0.737558 0.665810 0.759631 Si\n0.737558 0.334191 0.259631 Si\n0.026824 0.828647 0.973211 O\n0.876497 0.380732 0.785424 O\n0.385309 0.667859 0.733321 O\n0.652503 0.782298 0.540120 O\n0.026823 0.171354 0.473211 O\n0.876497 0.619269 0.285424 O\n0.385309 0.332142 0.233321 O\n0.652502 0.217702 0.040119 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.08191841850044014,
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"volume_molar": 7.351387966514079,
"formula_full": "Li2 Fe2 Si2 O8",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-47085",
"created_at": "2022-09-04T14:38:04.196589Z",
"updated_at": "2022-09-04T14:38:04.196615Z",
"structure_string": "Li1 Fe1 Si2 O6\n1.0\n0.000000 5.350458 0.000254\n5.590930 0.000000 0.000000\n0.000000 -2.674869 -4.674097\nLi Fe Si O\n1 1 2 6\ndirect\n0.000000 0.666679 0.000000 Li\n0.500000 0.666662 0.000000 Fe\n0.000000 0.331898 0.500000 Si\n0.500001 0.001442 0.500001 Si\n0.633594 0.834516 0.787363 O\n0.153763 0.498823 0.787363 O\n0.241941 0.166671 0.483880 O\n0.758060 0.166671 0.516121 O\n0.846238 0.498823 0.212638 O\n0.366407 0.834516 0.212638 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.07152190340702046,
"volume": 139.8173080362738,
"volume_molar": 8.419995096787199,
"formula_full": "Li1 Fe1 Si2 O6",
"formula_reduced": "LiFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.73557237,
"spacegroup": 21
},
{
"id": "jvasp-11729",
"created_at": "2022-09-04T14:38:09.754028Z",
"updated_at": "2022-09-04T14:38:09.754048Z",
"structure_string": "Li4 Fe2 Si2 O8\n1.0\n4.965074 0.000000 0.000000\n0.000000 5.326696 0.000000\n0.000000 0.000000 6.267331\nLi Fe Si O\n4 2 2 8\ndirect\n0.057009 0.667303 0.250371 Li\n0.557009 0.332697 0.249629 Li\n0.557009 0.332697 0.750371 Li\n0.057009 0.667303 0.749629 Li\n0.059266 0.174921 0.500000 Fe\n0.559266 0.825080 0.000000 Fe\n0.050574 0.168838 0.000000 Si\n0.550573 0.831163 0.500000 Si\n0.717616 0.174931 0.000000 O\n0.161042 0.315671 0.216028 O\n0.217616 0.825070 0.500000 O\n0.651441 0.128155 0.500000 O\n0.661041 0.684330 0.716027 O\n0.661041 0.684330 0.283972 O\n0.161042 0.315671 0.783972 O\n0.151442 0.871846 0.000000 O\n",
"nsites": 16,
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"volume": 165.7548594263425,
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"formula_full": "Li4 Fe2 Si2 O8",
"formula_reduced": "Li2FeSiO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 31
},
{
"id": "jvasp-45891",
"created_at": "2022-09-04T14:38:07.882152Z",
"updated_at": "2022-09-04T14:38:07.882177Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n5.003691 0.012395 0.013947\n-0.047986 5.313935 -0.003771\n0.007367 -0.064235 6.377099\nLi Fe Si O\n3 2 2 8\ndirect\n0.501893 0.176681 0.002317 Li\n0.005479 0.821332 0.501477 Li\n0.998777 0.342552 0.754176 Li\n0.005985 0.829645 0.017207 Fe\n0.501497 0.167351 0.500351 Fe\n0.009980 0.325715 0.252745 Si\n0.503419 0.678181 0.754769 Si\n0.894396 0.185685 0.035140 O\n0.333787 0.279253 0.253255 O\n0.934405 0.624263 0.254129 O\n0.891549 0.188932 0.469407 O\n0.394199 0.827575 0.547872 O\n0.836149 0.684905 0.761863 O\n0.400654 0.379838 0.746472 O\n0.385758 0.827647 0.961501 O\n",
"nsites": 15,
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"elements": [
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],
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"density_atomic": 0.08846185835401979,
"volume": 169.56460421587317,
"volume_molar": 6.807612763344519,
"formula_full": "Li3 Fe2 Si2 O8",
"formula_reduced": "Li3Fe2(SiO4)2",
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},
{
"id": "jvasp-47371",
"created_at": "2022-09-04T14:38:10.357266Z",
"updated_at": "2022-09-04T14:38:10.357292Z",
"structure_string": "Li4 Fe1 Si2 O7\n1.0\n-0.000000 4.475618 -0.000000\n-4.771257 2.237808 0.065670\n-1.114561 0.000000 6.700507\nLi Fe Si O\n4 1 2 7\ndirect\n0.163738 0.702273 0.434672 Li\n0.720526 0.574584 0.146693 Li\n0.295110 0.425416 0.853307 Li\n0.866011 0.297728 0.565329 Li\n0.000990 -0.000000 0.000000 Fe\n0.566738 0.848396 0.709525 Si\n0.415134 0.151605 0.290475 Si\n0.338156 0.894309 0.227134 O\n0.864025 0.733119 0.889568 O\n0.493829 0.591356 0.653652 O\n0.085185 0.408644 0.346348 O\n0.597144 0.266881 0.110433 O\n0.232465 0.105692 0.772867 O\n0.687952 -0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.9286335178774485,
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"volume": 142.75721061455235,
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"formula_full": "Li4 Fe1 Si2 O7",
"formula_reduced": "Li4FeSi2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 5
},
{
"id": "jvasp-45896",
"created_at": "2022-09-04T14:38:04.862186Z",
"updated_at": "2022-09-04T14:38:04.862211Z",
"structure_string": "Li6 Fe1 Si2 O8\n1.0\n5.080147 0.023852 0.001581\n0.412677 5.446395 -0.060727\n1.158475 0.057122 6.059381\nLi Fe Si O\n6 1 2 8\ndirect\n0.847141 0.600868 0.190649 Li\n0.383923 0.737232 0.967435 Li\n0.229292 0.631413 0.391611 Li\n0.770710 0.368586 0.608389 Li\n0.616079 0.262766 0.032564 Li\n0.152862 0.399130 0.809351 Li\n0.500001 -0.000000 0.500000 Fe\n0.119802 0.197085 0.275057 Si\n0.880200 0.802913 0.724942 Si\n0.706116 0.067914 0.776699 O\n0.211000 0.785647 0.706616 O\n0.293886 0.932084 0.223300 O\n0.814572 0.711933 0.484288 O\n0.765945 0.588286 0.901921 O\n0.234058 0.411712 0.098078 O\n0.185430 0.288066 0.515711 O\n0.789003 0.214352 0.293383 O\n",
"nsites": 17,
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"elements": [
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],
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"formula_full": "Li6 Fe1 Si2 O8",
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"formula_anonymous": "AB2C6D8",
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},
{
"id": "jvasp-116884",
"created_at": "2022-09-04T14:38:44.872913Z",
"updated_at": "2022-09-04T14:38:44.872940Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.006858 -0.000000 0.000000\n0.000000 6.275739 0.000000\n-0.000000 -0.000000 10.641255\nLi Fe Si O\n4 4 4 16\ndirect\n0.153333 0.711041 0.167259 Li\n0.346667 0.711041 0.667260 Li\n0.653333 0.211041 0.332741 Li\n0.846667 0.211041 0.832741 Li\n0.156449 0.960955 0.418862 Fe\n0.343551 0.960955 0.918862 Fe\n0.656449 0.460955 0.081139 Fe\n0.843552 0.460955 0.581139 Fe\n0.848256 0.707793 0.834610 Si\n0.651744 0.707793 0.334610 Si\n0.348256 0.207793 0.665391 Si\n0.151744 0.207793 0.165391 Si\n0.785171 0.925512 0.395015 O\n0.764185 0.492219 0.913773 O\n0.735816 0.492219 0.413773 O\n0.714830 0.925512 0.895015 O\n0.739443 0.684526 0.688917 O\n0.675576 0.232367 0.664201 O\n0.324424 0.732367 0.335799 O\n0.239443 0.184526 0.811084 O\n0.285171 0.425511 0.104986 O\n0.264184 0.992219 0.586227 O\n0.235816 0.992219 0.086227 O\n0.214829 0.425511 0.604986 O\n0.760558 0.684526 0.188917 O\n0.175576 0.732367 0.835799 O\n0.260557 0.184526 0.311083 O\n0.824424 0.232367 0.164201 O\n",
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],
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"volume": 334.3666842283723,
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"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-116904",
"created_at": "2022-09-04T14:38:47.721282Z",
"updated_at": "2022-09-04T14:38:47.721315Z",
"structure_string": "Li2 Fe2 Si4 O12\n1.0\n4.974131 -0.060680 1.197386\n-0.297030 4.965625 1.197386\n-0.055723 -0.058437 10.391375\nLi Fe Si O\n2 2 4 12\ndirect\n0.859893 0.636888 0.334881 Li\n0.636888 0.859893 0.834881 Li\n0.771319 0.036654 0.506725 Fe\n0.036653 0.771320 0.006724 Fe\n-0.020410 0.357369 0.830824 Si\n0.563261 0.456499 0.662956 Si\n0.456498 0.563261 0.162956 Si\n0.357369 -0.020411 0.330824 Si\n0.133645 0.985454 0.467813 O\n0.350977 0.246193 0.209304 O\n0.246193 0.350977 0.709304 O\n0.698478 0.395158 0.515122 O\n0.714187 0.272460 0.776761 O\n0.603562 0.771969 0.665438 O\n0.771968 0.603562 0.165437 O\n0.395158 0.698479 0.015122 O\n0.656984 0.951938 0.360144 O\n0.951937 0.656984 0.860144 O\n0.985454 0.133645 0.967813 O\n0.272461 0.714188 0.276761 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.07776641472076477,
"volume": 257.1804302900402,
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"formula_full": "Li2 Fe2 Si4 O12",
"formula_reduced": "LiFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.73492337,
"spacegroup": 9
},
{
"id": "jvasp-122533",
"created_at": "2022-09-04T14:38:51.047151Z",
"updated_at": "2022-09-04T14:38:51.047176Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.032920 -0.000000 0.000000\n0.000000 6.630192 0.000000\n-0.000000 -0.000000 10.301114\nLi Fe Si O\n4 4 4 16\ndirect\n0.244900 0.003671 0.153452 Li\n0.744900 0.503670 0.346548 Li\n0.244900 0.496329 0.653452 Li\n0.744900 0.996329 0.846548 Li\n0.247486 0.504407 0.169348 Fe\n0.747486 0.004407 0.330652 Fe\n0.247486 0.995592 0.669348 Fe\n0.747486 0.495592 0.830651 Fe\n0.249279 0.739111 0.910226 Si\n0.749279 0.239111 0.589774 Si\n0.249279 0.760889 0.410226 Si\n0.749279 0.260889 0.089774 Si\n0.131990 0.945230 0.841754 O\n0.115869 0.544574 0.834605 O\n0.615869 0.044574 0.665394 O\n0.631990 0.445230 0.658245 O\n0.072630 0.232017 0.616058 O\n0.183700 0.762199 0.566003 O\n0.683700 0.237800 0.433996 O\n0.072630 0.267983 0.116058 O\n0.131990 0.554770 0.341754 O\n0.115869 0.955426 0.334605 O\n0.615869 0.455426 0.165395 O\n0.631990 0.054770 0.158246 O\n0.572630 0.732017 0.883942 O\n0.183700 0.737800 0.066003 O\n0.572630 0.767983 0.383942 O\n0.683700 0.262200 0.933996 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08145686764463726,
"volume": 343.7402003002676,
"volume_molar": 7.393042396710021,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-116858",
"created_at": "2022-09-04T14:38:43.552865Z",
"updated_at": "2022-09-04T14:38:43.552899Z",
"structure_string": "Li2 Fe2 Si6 O16\n1.0\n7.142568 0.041157 -2.539487\n4.041670 6.427862 0.813006\n-0.028988 -0.070483 7.010916\nLi Fe Si O\n2 2 6 16\ndirect\n0.261430 0.716595 0.157359 Li\n0.738569 0.283405 0.842642 Li\n0.463615 0.788625 0.629206 Fe\n0.536385 0.211376 0.370795 Fe\n0.768917 0.426609 0.290839 Si\n0.832964 0.793304 0.240458 Si\n0.141291 0.148295 0.195165 Si\n0.858709 0.851705 0.804835 Si\n0.231083 0.573391 0.709161 Si\n0.167036 0.206697 0.759542 Si\n0.246782 0.278736 0.294228 O\n0.936550 0.333678 0.542623 O\n0.713377 0.098771 0.672486 O\n0.912581 0.831400 0.057288 O\n0.535450 0.451946 0.263237 O\n0.725915 0.651168 0.187586 O\n0.753218 0.721264 0.705773 O\n0.063450 0.666322 0.457378 O\n0.464550 0.548054 0.736764 O\n0.087419 0.168600 0.942713 O\n0.286623 0.901229 0.327514 O\n0.655884 0.011702 0.250135 O\n0.344115 0.988299 0.749866 O\n0.117664 0.738932 0.830042 O\n0.274085 0.348832 0.812414 O\n0.882335 0.261069 0.169958 O\n",
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],
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"volume": 321.37360013782995,
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"formula_full": "Li2 Fe2 Si6 O16",
"formula_reduced": "LiFeSi3O8",
"formula_anonymous": "ABC3D8",
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"spacegroup": 2
},
{
"id": "jvasp-112857",
"created_at": "2022-09-04T14:38:44.527660Z",
"updated_at": "2022-09-04T14:38:44.527684Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.782543 -0.000000 0.000000\n0.000000 5.863287 0.000000\n-0.000000 -0.000000 10.104084\nLi Fe Si O\n4 4 4 16\ndirect\n0.000000 0.000000 0.500000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.500000 0.000000 -0.000000 Li\n0.989897 0.250000 0.226056 Fe\n0.510102 0.250000 0.726056 Fe\n0.489897 0.750000 0.273944 Fe\n0.010103 0.750000 0.773944 Fe\n0.059501 0.250000 0.906952 Si\n0.440499 0.250000 0.406953 Si\n0.559501 0.750000 0.593047 Si\n0.940498 0.750000 0.093047 Si\n0.216147 0.033589 0.829929 O\n0.216147 0.466411 0.829929 O\n0.283852 0.033589 0.329929 O\n0.283852 0.466411 0.329929 O\n0.278868 0.750000 0.100202 O\n0.810023 0.750000 0.942510 O\n0.189976 0.250000 0.057490 O\n0.778868 0.250000 0.399798 O\n0.783852 0.533590 0.170071 O\n0.783852 0.966411 0.170071 O\n0.716147 0.533590 0.670071 O\n0.716147 0.966411 0.670071 O\n0.221132 0.750000 0.600202 O\n0.310024 0.250000 0.557490 O\n0.721131 0.250000 0.899798 O\n0.689976 0.750000 0.442510 O\n",
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"elements": [
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],
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"volume": 283.3328853765542,
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"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
}
]
}