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{
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{
"id": "jvasp-45885",
"created_at": "2022-09-04T14:38:02.501857Z",
"updated_at": "2022-09-04T14:38:02.501871Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.251485 -0.000000 0.000000\n-0.000000 4.760196 0.000000\n0.000000 0.000000 14.071309\nLi Ni P O\n4 4 4 16\ndirect\n0.000000 0.250000 0.249588 Li\n0.000000 0.750001 0.750412 Li\n0.499999 0.750001 0.250412 Li\n0.499999 0.250000 0.749588 Li\n0.000000 0.750001 0.063033 Ni\n0.000000 0.250000 0.936967 Ni\n0.499999 0.250000 0.436967 Ni\n0.499999 0.750001 0.563033 Ni\n0.499999 0.250000 0.110501 P\n0.499999 0.750001 0.889499 P\n0.000000 0.250000 0.610501 P\n0.000000 0.750001 0.389499 P\n0.257921 0.587901 0.951516 O\n0.257921 0.087901 0.048484 O\n0.242079 0.587901 0.451516 O\n0.242079 0.087901 0.548484 O\n0.313931 0.966409 0.828672 O\n0.313931 0.466408 0.171328 O\n0.686068 0.533593 0.828672 O\n0.813930 0.033592 0.671328 O\n0.757920 0.412100 0.548484 O\n0.757920 0.912100 0.451516 O\n0.742078 0.912100 0.951516 O\n0.742078 0.412100 0.048484 O\n0.186069 0.966409 0.328672 O\n0.813930 0.533593 0.328672 O\n0.686068 0.033592 0.171328 O\n0.186069 0.466408 0.671328 O\n",
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"spacegroup": 60
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{
"id": "jvasp-51974",
"created_at": "2022-09-04T14:37:37.024337Z",
"updated_at": "2022-09-04T14:37:37.024363Z",
"structure_string": "Ca4 Mg4 Si4 O16\n1.0\n5.203492 0.000000 0.000000\n0.000000 6.798789 0.000000\n0.000000 0.000000 9.124987\nCa Mg Si O\n4 4 4 16\ndirect\n0.023107 0.750000 0.355001 Ca\n0.976893 0.250000 0.644999 Ca\n0.523106 0.250000 0.144999 Ca\n0.476893 0.750000 0.855001 Ca\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.968841 0.750000 0.680708 Si\n0.531159 0.750000 0.180708 Si\n0.468841 0.250000 0.819292 Si\n0.031159 0.250000 0.319292 Si\n0.313996 0.441842 0.881821 O\n0.441883 0.250000 0.638096 O\n0.058117 0.250000 0.138096 O\n0.313996 0.058158 0.881821 O\n0.813996 0.941842 0.618180 O\n0.941882 0.750000 0.861904 O\n0.269206 0.750000 0.620405 O\n0.186004 0.441842 0.381821 O\n0.769206 0.250000 0.879596 O\n0.686003 0.558158 0.118179 O\n0.186004 0.058158 0.381821 O\n0.230794 0.750000 0.120404 O\n0.686003 0.941842 0.118179 O\n0.730794 0.250000 0.379596 O\n0.813996 0.558158 0.618180 O\n0.558117 0.750000 0.361904 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density_atomic": 0.08673598656236682,
"volume": 322.81871815531633,
"volume_molar": 6.943070573907437,
"formula_full": "Ca4 Mg4 Si4 O16",
"formula_reduced": "CaMgSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-40681",
"created_at": "2022-09-04T14:38:03.136054Z",
"updated_at": "2022-09-04T14:38:03.136071Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 8.400666 -0.050049\n5.143562 0.000000 0.000000\n0.000000 -2.771390 -8.263372\nLi Mn P O\n4 4 4 16\ndirect\n0.109710 0.830560 0.987273 Li\n0.253201 0.320889 0.499424 Li\n0.609711 0.169439 0.987273 Li\n0.753202 0.679111 0.499424 Li\n0.988274 0.669873 0.247771 Mn\n0.337480 0.824780 0.735030 Mn\n0.488274 0.330126 0.247771 Mn\n0.837480 0.175220 0.735030 Mn\n0.864520 0.180018 0.369543 P\n0.728642 0.681520 0.864937 P\n0.364520 0.819982 0.369543 P\n0.228642 0.318480 0.864937 P\n0.817738 0.307429 0.511981 O\n0.715505 0.233498 0.214841 O\n0.761603 0.793060 0.711218 O\n0.695520 0.385132 0.844191 O\n0.524163 0.690485 0.351127 O\n0.386685 0.259424 0.009492 O\n0.394498 0.115532 0.400127 O\n0.024163 0.309515 0.351127 O\n0.317738 0.692571 0.511981 O\n0.215505 0.766502 0.214841 O\n0.261603 0.206940 0.711218 O\n0.195520 0.614867 0.844191 O\n0.894498 0.884468 0.400127 O\n0.076262 0.178535 0.891842 O\n0.576262 0.821464 0.891842 O\n0.886685 0.740576 0.009492 O\n",
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],
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
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},
{
"id": "jvasp-45835",
"created_at": "2022-09-04T14:38:01.454968Z",
"updated_at": "2022-09-04T14:38:01.454979Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n7.226637 -0.000000 0.000000\n0.000000 7.226637 0.000000\n0.000000 0.000000 7.226637\nLi V Si O\n4 4 4 16\ndirect\n0.250965 0.249035 0.750965 Li\n0.750965 0.250965 0.249035 Li\n0.749035 0.749035 0.749035 Li\n0.249035 0.750965 0.250965 Li\n0.808293 0.191708 0.691708 V\n0.308292 0.308292 0.308292 V\n0.191708 0.691708 0.808293 V\n0.691708 0.808293 0.191708 V\n0.967658 0.532342 0.467658 Si\n0.532342 0.467658 0.967658 Si\n0.467658 0.967658 0.532342 Si\n0.032342 0.032342 0.032342 Si\n0.115891 0.819199 0.029512 O\n0.470488 0.884109 0.319199 O\n0.970488 0.615892 0.680801 O\n0.615892 0.680801 0.970488 O\n0.838672 0.661329 0.338671 O\n0.319199 0.470488 0.884109 O\n0.180801 0.529512 0.384109 O\n0.161329 0.161329 0.161329 O\n0.884109 0.319199 0.470488 O\n0.529512 0.384109 0.180801 O\n0.029512 0.115891 0.819199 O\n0.384109 0.180801 0.529512 O\n0.338671 0.838672 0.661329 O\n0.680801 0.970488 0.615892 O\n0.661329 0.338671 0.838672 O\n0.819199 0.029512 0.115891 O\n",
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],
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"density_atomic": 0.07419067296342893,
"volume": 377.4059309827549,
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"formula_full": "Li4 V4 Si4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 198
},
{
"id": "jvasp-25813",
"created_at": "2022-09-04T14:37:43.827516Z",
"updated_at": "2022-09-04T14:37:43.827543Z",
"structure_string": "Li4 Nd4 Ge4 O16\n1.0\n5.144741 0.000000 0.000000\n-0.000000 5.423505 0.000000\n0.000000 0.000000 12.015636\nLi Nd Ge O\n4 4 4 16\ndirect\n0.500000 0.250000 0.734872 Li\n0.500000 0.750001 0.265128 Li\n0.000000 0.750001 0.765129 Li\n0.000000 0.250000 0.234872 Li\n0.500000 0.250000 0.386505 Nd\n0.500000 0.750001 0.613495 Nd\n0.000000 0.250000 0.886505 Nd\n0.000000 0.750001 0.113495 Nd\n0.000000 0.250000 0.609861 Ge\n0.000000 0.750001 0.390139 Ge\n0.500000 0.250000 0.109861 Ge\n0.500000 0.750001 0.890139 Ge\n0.750651 0.416931 0.042145 O\n0.750651 0.916931 0.957855 O\n0.177682 0.953561 0.296938 O\n0.249349 0.083070 0.042145 O\n0.250651 0.083070 0.542145 O\n0.822318 0.546440 0.296938 O\n0.749349 0.916931 0.457855 O\n0.250651 0.583070 0.457855 O\n0.322318 0.453561 0.203063 O\n0.822318 0.046440 0.703063 O\n0.677682 0.046440 0.203063 O\n0.677682 0.546440 0.796938 O\n0.749349 0.416931 0.542145 O\n0.249349 0.583070 0.957855 O\n0.322318 0.953561 0.796938 O\n0.177682 0.453561 0.703063 O\n",
"nsites": 28,
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],
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"formula_full": "Li4 Nd4 Ge4 O16",
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},
{
"id": "jvasp-40672",
"created_at": "2022-09-04T14:38:02.650852Z",
"updated_at": "2022-09-04T14:38:02.650873Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.004806 -0.000000 0.000000\n0.000000 6.328723 0.000000\n0.000000 0.000000 9.336023\nLi Mn P O\n4 4 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\n0.527097 0.250000 0.146795 Mn\n0.027096 0.750000 0.353205 Mn\n0.972905 0.250000 0.646795 Mn\n0.472904 0.750000 0.853205 Mn\n0.460058 0.250000 0.820081 P\n0.960058 0.750000 0.679918 P\n0.039943 0.250000 0.320081 P\n0.539943 0.750000 0.179918 P\n0.328587 0.447386 0.889031 O\n0.894957 0.750000 0.844041 O\n0.394957 0.250000 0.655959 O\n0.828587 0.552614 0.610969 O\n0.828587 0.947385 0.610969 O\n0.265397 0.750000 0.651526 O\n0.734603 0.250000 0.348474 O\n0.671414 0.947385 0.110970 O\n0.171413 0.052614 0.389030 O\n0.605044 0.750000 0.344041 O\n0.105043 0.250000 0.155959 O\n0.671414 0.552614 0.110970 O\n0.328587 0.052614 0.889031 O\n0.234603 0.750000 0.151526 O\n0.171413 0.447386 0.389030 O\n0.765398 0.250000 0.848474 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
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},
{
"id": "jvasp-47069",
"created_at": "2022-09-04T14:38:03.484491Z",
"updated_at": "2022-09-04T14:38:03.484519Z",
"structure_string": "Li2 Mn2 Fe2 O8\n1.0\n5.760646 -0.000000 -0.000000\n2.880323 4.954497 0.042614\n2.880323 1.691675 4.656940\nLi Mn Fe O\n2 2 2 8\ndirect\n0.122223 0.127777 0.127777 Li\n0.877778 0.872222 0.872222 Li\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 -0.000001 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.259070 0.265124 0.265124 O\n0.262632 0.259891 0.714844 O\n0.262632 0.714844 0.259891 O\n0.710680 0.265124 0.265124 O\n0.289320 0.734875 0.734875 O\n0.737368 0.740109 0.285156 O\n0.737368 0.285156 0.740108 O\n0.740930 0.734875 0.734875 O\n",
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"volume": 132.4989262876234,
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"formula_full": "Li2 Mn2 Fe2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-110243",
"created_at": "2022-09-04T14:37:52.882432Z",
"updated_at": "2022-09-04T14:37:52.882447Z",
"structure_string": "In1 Cu1 Sn1 Se4\n1.0\n5.286043 0.060963 -4.639820\n-1.044669 5.182146 -4.639820\n-0.049316 -0.060963 7.033331\nIn Cu Sn Se\n1 1 1 4\ndirect\n0.749999 0.250000 0.499999 In\n0.249999 0.750001 0.500000 Cu\n0.500000 0.500000 -0.000000 Sn\n0.640343 0.670883 0.547884 Se\n0.122998 0.092459 0.452115 Se\n0.907540 0.359656 0.030538 Se\n0.329116 0.877003 0.969461 Se\n",
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],
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"formula_full": "In1 Cu1 Sn1 Se4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-109357",
"created_at": "2022-09-04T14:38:03.042188Z",
"updated_at": "2022-09-04T14:38:03.042217Z",
"structure_string": "Sr1 Pr1 Mn1 O4\n1.0\n3.672986 -0.029491 -5.794793\n-0.334218 3.657868 -5.794793\n0.027137 0.029491 6.860737\nSr Pr Mn O\n1 1 1 4\ndirect\n0.642604 0.642604 0.000001 Sr\n0.359777 0.359777 0.000001 Pr\n0.003127 0.003127 0.000000 Mn\n0.834899 0.834899 0.000002 O\n0.172131 0.172131 0.000000 O\n0.993732 0.493731 0.500002 O\n0.493731 0.993732 0.500002 O\n",
"nsites": 7,
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],
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"volume": 93.3730808976606,
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"formula_full": "Sr1 Pr1 Mn1 O4",
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"spacegroup": 107
},
{
"id": "jvasp-40661",
"created_at": "2022-09-04T14:38:01.022850Z",
"updated_at": "2022-09-04T14:38:01.022877Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.068959 0.000000 0.000000\n0.000000 6.808511 0.000000\n0.000000 0.000000 10.228955\nLi Mn P O\n4 4 4 16\ndirect\n0.753626 0.504170 0.155313 Li\n0.253626 0.004170 0.344688 Li\n0.753626 0.995830 0.655313 Li\n0.253626 0.495830 0.844688 Li\n0.756196 0.004424 0.155944 Mn\n0.256196 0.504424 0.344056 Mn\n0.756196 0.495576 0.655944 Mn\n0.256196 0.995576 0.844056 Mn\n0.749806 0.742792 0.905964 P\n0.249805 0.242792 0.594036 P\n0.749806 0.757208 0.405964 P\n0.249805 0.257208 0.094036 P\n0.878114 0.559037 0.843346 O\n0.860225 0.932681 0.840392 O\n0.360225 0.432681 0.659609 O\n0.378114 0.059037 0.656654 O\n0.947549 0.237482 0.620144 O\n0.808635 0.752821 0.554590 O\n0.308635 0.247179 0.445410 O\n0.947549 0.262518 0.120144 O\n0.878114 0.940963 0.343346 O\n0.860225 0.567319 0.340392 O\n0.360225 0.067319 0.159609 O\n0.378114 0.440963 0.156654 O\n0.447549 0.737482 0.879857 O\n0.808635 0.747179 0.054590 O\n0.447549 0.762518 0.379857 O\n0.308635 0.252821 0.945410 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-45849",
"created_at": "2022-09-04T14:37:59.646853Z",
"updated_at": "2022-09-04T14:37:59.646884Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.904721 -0.089804 -0.084495\n-2.530134 4.382320 0.168992\n-0.147802 0.256001 8.674891\nLi Co P O\n2 2 2 8\ndirect\n-0.119425 0.949847 0.686228 Li\n0.119426 0.069275 0.186228 Li\n0.409193 0.691836 0.355017 Co\n0.590809 0.282645 0.855017 Co\n0.276754 0.639424 0.723989 P\n0.723247 0.362671 0.223990 P\n-0.054473 0.608983 0.724785 O\n0.452937 0.786228 0.568197 O\n0.510491 0.862562 0.843667 O\n0.228460 0.313234 0.758565 O\n0.489511 0.352073 0.343667 O\n0.547064 0.333292 0.068197 O\n0.771542 0.084775 0.258565 O\n0.054475 0.663457 0.224785 O\n",
"nsites": 14,
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],
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"density": 2.8987827036954004,
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"volume": 184.27758020430258,
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"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 9
},
{
"id": "jvasp-47126",
"created_at": "2022-09-04T14:38:03.503004Z",
"updated_at": "2022-09-04T14:38:03.503027Z",
"structure_string": "Li2 Cr2 Si2 O8\n1.0\n-4.059549 4.022002 0.117923\n4.059549 0.117923 4.022002\n-0.000000 3.904079 -3.904079\nLi Cr Si O\n2 2 2 8\ndirect\n0.995937 0.004061 0.004062 Li\n0.254061 0.745937 0.245938 Li\n0.624999 0.874999 0.625000 Cr\n0.125000 0.375000 0.625000 Cr\n0.624999 0.374999 0.625000 Si\n0.624999 0.374999 0.125000 Si\n0.844390 0.155610 0.893175 O\n0.844390 0.155610 0.418045 O\n0.420388 0.161781 0.870698 O\n0.838217 0.579611 0.870698 O\n0.411781 0.170388 0.379303 O\n0.829611 0.588217 0.379303 O\n0.405609 0.594390 0.356825 O\n0.405609 0.594390 0.831955 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 3.822040459981001,
"density_atomic": 0.10668642972173532,
"volume": 131.2256866830718,
"volume_molar": 5.644711118093685,
"formula_full": "Li2 Cr2 Si2 O8",
"formula_reduced": "LiCrSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.6198114285714293,
"spacegroup": 74
}
]
}