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{
"id": "jvasp-47766",
"created_at": "2022-09-04T14:38:07.012313Z",
"updated_at": "2022-09-04T14:38:07.012337Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n5.655344 0.000000 -0.000000\n0.000000 5.655344 0.000000\n-0.000000 0.000000 7.984505\nLi Cr Si O\n4 4 4 16\ndirect\n0.000000 0.221540 0.000000 Li\n0.000000 0.778459 0.500000 Li\n0.221540 0.000000 0.250000 Li\n0.778459 0.000000 0.750000 Li\n0.234763 0.500000 0.250000 Cr\n0.500000 0.234763 0.000000 Cr\n0.500000 0.765237 0.500000 Cr\n0.765237 0.500000 0.750000 Cr\n0.745088 0.745088 0.125000 Si\n0.745088 0.254911 0.375000 Si\n0.254911 0.745088 0.875001 Si\n0.254911 0.254911 0.625000 Si\n0.739681 0.987198 0.010343 O\n0.739681 0.012802 0.489657 O\n0.739933 0.503332 0.999575 O\n0.739933 0.496667 0.500426 O\n0.496667 0.739933 0.749575 O\n0.496667 0.260066 0.750426 O\n0.503332 0.739933 0.250426 O\n0.987198 0.739681 0.239657 O\n0.260066 0.503332 0.000425 O\n0.260066 0.496667 0.499575 O\n0.260319 0.012802 0.510343 O\n0.260319 0.987198 0.989658 O\n0.012802 0.260319 0.739658 O\n0.987198 0.260319 0.260343 O\n0.503332 0.260066 0.249575 O\n0.012802 0.739681 0.760343 O\n",
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{
"id": "jvasp-44722",
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"structure_string": "Li3 Cr3 Si1 O8\n1.0\n0.000000 4.945246 0.010992\n5.765481 0.000000 0.000000\n0.000000 -1.583690 -4.804501\nLi Cr Si O\n3 3 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.764035 0.000000 Li\n0.500000 0.235965 0.000000 Li\n-0.000000 0.751861 0.500000 Cr\n-0.000000 0.248139 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Si\n0.732825 0.000000 0.294713 O\n0.719215 0.765686 0.711396 O\n0.765704 0.500000 0.270768 O\n0.280786 0.765686 0.288604 O\n0.719215 0.234314 0.711396 O\n0.267176 0.000000 0.705287 O\n0.234297 0.500000 0.729233 O\n0.280786 0.234314 0.288604 O\n",
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"density_atomic": 0.10958165069220617,
"volume": 136.88423112124968,
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"formula_full": "Li3 Cr3 Si1 O8",
"formula_reduced": "Li3Cr3SiO8",
"formula_anonymous": "AB3C3D8",
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{
"id": "jvasp-42694",
"created_at": "2022-09-04T14:37:09.103385Z",
"updated_at": "2022-09-04T14:37:09.103405Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n4.708685 0.000000 0.000000\n0.000000 6.062744 0.000000\n0.000000 0.000000 10.043310\nLi Cr Si O\n4 4 4 16\ndirect\n0.022474 0.006534 0.216246 Li\n0.477527 0.006534 0.716246 Li\n0.522474 0.506534 0.283754 Li\n0.977527 0.506534 0.783754 Li\n-0.000000 0.256527 0.499999 Cr\n0.500000 0.256527 -0.000001 Cr\n0.500000 0.756527 0.000001 Cr\n0.000000 0.756527 0.500001 Cr\n0.921835 0.006528 0.907669 Si\n0.578166 0.006528 0.407669 Si\n0.421835 0.506528 0.592331 Si\n0.078166 0.506528 0.092331 Si\n0.778407 0.232443 0.848820 O\n0.770978 0.506527 0.582395 O\n0.729023 0.506527 0.082395 O\n0.721595 0.232443 0.348820 O\n0.721595 0.780609 0.348823 O\n0.750569 0.006529 0.558380 O\n0.249432 0.506529 0.441620 O\n0.221595 0.280610 0.151177 O\n0.278406 0.732442 0.651180 O\n0.270978 0.006527 0.917605 O\n0.229023 0.006527 0.417605 O\n0.221594 0.732442 0.151180 O\n0.778406 0.780609 0.848823 O\n0.250568 0.506529 0.941620 O\n0.278406 0.280610 0.651177 O\n0.749433 0.006529 0.058380 O\n",
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"volume": 286.71191178189736,
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"formula_full": "Li4 Cr4 Si4 O16",
"formula_reduced": "LiCrSiO4",
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{
"id": "jvasp-48234",
"created_at": "2022-09-04T14:37:40.707352Z",
"updated_at": "2022-09-04T14:37:40.707378Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n4.737054 0.000000 0.000000\n0.000000 5.707988 0.000000\n0.000000 0.000000 10.074709\nLi Cr Si O\n4 4 4 16\ndirect\n-0.000012 0.256415 0.500080 Li\n0.500011 0.256415 0.000080 Li\n0.499988 0.756415 0.999920 Li\n0.000012 0.756415 0.499920 Li\n0.001876 0.006551 0.231961 Cr\n0.498123 0.006551 0.731961 Cr\n0.501876 0.506551 0.268039 Cr\n-0.001876 0.506551 0.768039 Cr\n0.941225 0.006549 0.907926 Si\n0.558774 0.006549 0.407926 Si\n0.441225 0.506549 0.592074 Si\n0.058774 0.506549 0.092074 Si\n0.777582 0.226776 0.828002 O\n0.782657 0.506536 0.598883 O\n0.717341 0.506536 0.098883 O\n0.722416 0.226776 0.328002 O\n0.722433 0.786312 0.328011 O\n0.690134 0.006554 0.558081 O\n0.309865 0.506554 0.441919 O\n0.222433 0.286312 0.171989 O\n0.277583 0.726776 0.671998 O\n0.282658 0.006536 0.901117 O\n0.217342 0.006536 0.401117 O\n0.222417 0.726776 0.171998 O\n0.777566 0.786312 0.828011 O\n0.190135 0.506554 0.941920 O\n0.277566 0.286312 0.671989 O\n0.809865 0.006554 0.058081 O\n",
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"density_atomic": 0.10278603981350203,
"volume": 272.4105340647817,
"volume_molar": 5.858909216588894,
"formula_full": "Li4 Cr4 Si4 O16",
"formula_reduced": "LiCrSiO4",
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},
{
"id": "jvasp-43390",
"created_at": "2022-09-04T14:37:09.629655Z",
"updated_at": "2022-09-04T14:37:09.629670Z",
"structure_string": "Li4 Cr5 Sb1 O12\n1.0\n5.171833 -0.004549 0.168669\n-2.600999 4.470198 0.168669\n0.328768 0.571085 10.224104\nLi Cr Sb O\n4 5 1 12\ndirect\n0.112211 0.450604 0.710706 Li\n0.549395 0.887789 0.289294 Li\n0.450604 0.112210 0.710706 Li\n0.887789 0.549395 0.289294 Li\n0.162251 0.837748 0.500000 Cr\n0.335123 0.664877 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.664877 0.335123 0.000000 Cr\n0.837748 0.162251 0.500000 Cr\n0.000000 0.000000 0.000000 Sb\n0.808177 0.461790 0.603110 O\n0.538209 0.191822 0.396890 O\n0.851644 0.851644 0.393881 O\n0.687103 0.687103 0.901030 O\n0.312896 0.312897 0.098970 O\n0.973971 0.634870 0.102151 O\n0.461790 0.808177 0.603110 O\n0.191822 0.538210 0.396890 O\n0.365129 0.026028 0.897849 O\n0.634870 0.973971 0.102151 O\n0.148355 0.148355 0.606119 O\n0.026029 0.365129 0.897849 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.245657444672241,
"density_atomic": 0.09351576951495301,
"volume": 235.25444012394337,
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"formula_full": "Li4 Cr5 Sb1 O12",
"formula_reduced": "Li4Cr5SbO12",
"formula_anonymous": "AB4C5D12",
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"spacegroup": 12
},
{
"id": "jvasp-44377",
"created_at": "2022-09-04T14:38:35.900176Z",
"updated_at": "2022-09-04T14:38:35.900202Z",
"structure_string": "Li4 Cr6 Sb2 O16\n1.0\n2.952156 -5.113284 0.000000\n2.952156 5.113284 0.000000\n-0.000000 -0.000000 9.561663\nLi Cr Sb O\n4 6 2 16\ndirect\n0.666668 0.333334 0.097048 Li\n0.000000 0.000000 0.007583 Li\n0.000000 0.000000 0.507583 Li\n0.333334 0.666668 0.597048 Li\n0.169548 0.339096 0.285500 Cr\n0.169548 0.830453 0.285500 Cr\n0.660905 0.830453 0.285500 Cr\n0.830453 0.660905 0.785500 Cr\n0.339096 0.169548 0.785500 Cr\n0.830453 0.169548 0.785500 Cr\n0.666668 0.333334 0.510716 Sb\n0.333334 0.666668 0.010716 Sb\n0.162864 0.837137 0.903631 O\n0.162864 0.325726 0.903631 O\n0.333334 0.666668 0.391542 O\n0.482553 0.965106 0.159884 O\n0.034896 0.517448 0.159884 O\n0.837137 0.162864 0.403631 O\n0.965106 0.482553 0.659883 O\n0.517449 0.482553 0.659883 O\n0.837137 0.674275 0.403631 O\n0.000000 0.000000 0.192245 O\n0.000000 0.000000 0.692245 O\n0.666668 0.333334 0.891542 O\n0.482553 0.517449 0.159884 O\n0.325726 0.162864 0.403631 O\n0.517448 0.034896 0.659883 O\n0.674275 0.837137 0.903631 O\n",
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"formula_full": "Li4 Cr6 Sb2 O16",
"formula_reduced": "Li2Cr3SbO8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-46721",
"created_at": "2022-09-04T14:38:31.111658Z",
"updated_at": "2022-09-04T14:38:31.111685Z",
"structure_string": "Li8 Cr3 Sb1 O12\n1.0\n4.958603 0.022351 0.010755\n-0.026547 4.977815 0.008882\n-0.018326 -0.015356 8.484632\nLi Cr Sb O\n8 3 1 12\ndirect\n0.500104 -0.001309 0.073520 Li\n0.500041 0.499756 0.249452 Li\n0.500031 0.499329 0.934431 Li\n0.000054 0.500211 0.280981 Li\n0.000009 0.500296 0.577261 Li\n0.499964 0.999880 0.764818 Li\n-0.000037 0.000189 0.739697 Li\n0.000043 0.000392 0.444781 Li\n0.499981 0.500006 0.598231 Cr\n0.500017 0.999992 0.426051 Cr\n-0.000022 0.500137 0.901917 Cr\n0.000038 0.000200 0.099396 Sb\n0.251459 0.845324 0.259853 O\n0.224777 0.826513 0.925544 O\n0.281736 0.824536 0.582313 O\n0.716711 0.675534 0.435031 O\n0.776892 0.667107 0.080158 O\n0.750352 0.643899 0.754779 O\n0.249544 0.356173 0.754777 O\n0.223010 0.333247 0.080166 O\n0.283262 0.324492 0.435020 O\n0.718178 0.175498 0.582357 O\n0.775155 0.173638 0.925569 O\n0.748721 0.154779 0.259974 O\n",
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"formula_full": "Li8 Cr3 Sb1 O12",
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{
"id": "jvasp-117129",
"created_at": "2022-09-04T14:38:48.671322Z",
"updated_at": "2022-09-04T14:38:48.671348Z",
"structure_string": "Li1 Cr1 P2 S7\n1.0\n6.383617 0.089057 0.886153\n-0.894540 6.321257 0.886153\n0.056623 0.066126 6.260678\nLi Cr P S\n1 1 2 7\ndirect\n0.750280 0.249721 0.500000 Li\n0.516388 0.483613 -0.000001 Cr\n0.965044 0.627990 0.075642 P\n0.372011 0.034958 0.924357 P\n0.878241 0.506935 0.813110 S\n0.516267 0.822882 0.765681 S\n0.684376 0.603152 0.285804 S\n0.034620 0.965381 -0.000001 S\n0.396848 0.315625 0.714195 S\n0.177119 0.483733 0.234318 S\n0.493067 0.121760 0.186889 S\n",
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"volume": 252.39346931746738,
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"formula_full": "Li1 Cr1 P2 S7",
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"formula_anonymous": "ABC2D7",
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"spacegroup": 5
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{
"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",
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"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 19
},
{
"id": "jvasp-119295",
"created_at": "2022-09-04T14:38:52.353640Z",
"updated_at": "2022-09-04T14:38:52.353659Z",
"structure_string": "Li2 Cr3 P4 O14\n1.0\n6.083804 -0.194279 1.393519\n1.625937 5.941261 1.675023\n0.133101 -0.017847 7.327106\nLi Cr P O\n2 3 4 14\ndirect\n0.522434 0.007628 0.689334 Li\n0.477566 0.992371 0.310666 Li\n0.790560 0.511736 0.671624 Cr\n0.209440 0.488263 0.328376 Cr\n0.000000 0.000000 0.000000 Cr\n0.180189 0.752413 0.667248 P\n0.357804 0.318223 0.926143 P\n0.642196 0.681776 0.073857 P\n0.819811 0.247586 0.332753 P\n0.598136 0.299802 0.810385 O\n0.408710 0.797948 0.561856 O\n0.657292 0.716280 0.856843 O\n0.401863 0.700197 0.189615 O\n-0.009828 0.053094 0.260922 O\n0.009829 0.946906 0.739078 O\n0.925513 0.360339 0.443601 O\n0.254992 0.155900 0.871680 O\n0.074487 0.639660 0.556399 O\n0.787969 0.430673 0.131236 O\n0.591290 0.202051 0.438144 O\n0.342708 0.283719 0.143157 O\n0.745008 0.844099 0.128320 O\n0.212031 0.569326 0.868764 O\n",
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"elements": [
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"formula_full": "Li2 Cr3 P4 O14",
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},
{
"id": "jvasp-119542",
"created_at": "2022-09-04T14:38:35.213445Z",
"updated_at": "2022-09-04T14:38:35.213471Z",
"structure_string": "Li4 Cr2 P4 O14\n1.0\n5.302177 0.025123 0.000959\n-2.442950 6.592284 -0.000445\n-0.001562 -0.000005 8.455035\nLi Cr P O\n4 2 4 14\ndirect\n0.241786 0.901621 0.828567 Li\n0.758215 0.098378 0.328567 Li\n0.414910 0.635112 0.652087 Li\n0.585088 0.364886 0.152086 Li\n0.457872 0.267034 0.510560 Cr\n0.542128 0.732965 0.010561 Cr\n0.172524 0.929979 0.215374 P\n0.827475 0.070019 0.715374 P\n0.166481 0.520944 0.310485 P\n0.833519 0.479056 0.810486 P\n0.636050 0.469598 0.675818 O\n0.363949 0.530400 0.175818 O\n0.883558 0.381991 0.277333 O\n0.116441 0.618006 0.777334 O\n0.832554 0.250442 0.837144 O\n0.167446 0.749557 0.337143 O\n0.109453 0.065663 0.699301 O\n0.296879 0.895705 0.057976 O\n0.372134 0.119833 0.296222 O\n0.627867 0.880166 0.796223 O\n0.274997 0.470861 0.467187 O\n0.890548 0.934337 0.199301 O\n0.703120 0.104293 0.557976 O\n0.725004 0.529137 0.967187 O\n",
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"elements": [
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],
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"volume": 296.05163012234584,
"volume_molar": 7.428602453434261,
"formula_full": "Li4 Cr2 P4 O14",
"formula_reduced": "Li2CrP2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.759011075,
"spacegroup": 4
},
{
"id": "jvasp-97788",
"created_at": "2022-09-04T14:36:02.935448Z",
"updated_at": "2022-09-04T14:36:02.935467Z",
"structure_string": "Li2 Cr2 P4 O14\n1.0\n4.792499 -0.025563 0.000000\n-2.287670 6.575683 0.000000\n0.000000 0.000000 7.989270\nLi Cr P O\n2 2 4 14\ndirect\n0.181651 0.180616 0.880555 Li\n0.818349 0.819384 0.380555 Li\n0.780470 0.769837 0.748858 Cr\n0.219530 0.230163 0.248858 Cr\n0.800503 0.416453 0.466331 P\n0.199497 0.583547 0.966331 P\n0.402964 0.019639 0.568778 P\n0.597036 0.980361 0.068778 P\n0.395968 0.110374 0.065099 O\n0.814248 0.023591 0.215176 O\n0.185752 0.976409 0.715175 O\n0.749861 0.989663 0.898826 O\n0.250139 0.010337 0.398826 O\n0.924386 0.638614 0.929762 O\n0.396440 0.746634 0.102263 O\n0.123670 0.379324 0.057024 O\n0.876330 0.620676 0.557024 O\n0.384626 0.584311 0.809627 O\n0.615374 0.415689 0.309628 O\n0.604032 0.889626 0.565099 O\n0.603561 0.253366 0.602263 O\n0.075614 0.361386 0.429762 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.0775756490223367,
"density_atomic": 0.08754257996714335,
"volume": 251.3062787075396,
"volume_molar": 6.879099019311793,
"formula_full": "Li2 Cr2 P4 O14",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.902646627272728,
"spacegroup": 4
}
]
}