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{
"id": "jvasp-12350",
"created_at": "2022-09-04T14:37:43.799404Z",
"updated_at": "2022-09-04T14:37:43.799431Z",
"structure_string": "Na2 Nd2 Ti2 O8\n1.0\n3.738752 0.000000 -0.000000\n0.000000 3.738752 -0.000000\n-0.000000 -0.000000 13.113616\nNa Nd Ti O\n2 2 2 8\ndirect\n0.000000 0.500000 0.582695 Na\n0.500000 0.000000 0.417306 Na\n0.500000 0.000000 0.108256 Nd\n0.000000 0.500000 0.891745 Nd\n0.000000 0.500000 0.272645 Ti\n0.500000 0.000000 0.727356 Ti\n0.500000 0.000000 0.930134 O\n0.000000 0.500000 0.069866 O\n0.500000 0.000000 0.592600 O\n0.000000 0.500000 0.407400 O\n0.500000 0.500000 0.234542 O\n0.000000 0.000000 0.234542 O\n0.500000 0.500000 0.765459 O\n0.000000 0.000000 0.765459 O\n",
"nsites": 14,
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],
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"density_atomic": 0.07637518174037689,
"volume": 183.3056194562047,
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"formula_full": "Na2 Nd2 Ti2 O8",
"formula_reduced": "NaNdTiO4",
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{
"id": "jvasp-57352",
"created_at": "2022-09-04T14:37:43.102508Z",
"updated_at": "2022-09-04T14:37:43.102529Z",
"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n6.045192 0.006688 1.519974\n1.764959 5.781808 1.519974\n0.013349 0.009894 6.813846\nEr Mo Cl O\n2 2 2 8\ndirect\n0.221791 0.221790 0.890903 Er\n0.778209 0.778210 0.109097 Er\n0.637471 0.637470 0.730273 Mo\n0.362529 0.362529 0.269727 Mo\n0.009031 0.009030 0.236977 Cl\n0.990969 0.990969 0.763023 Cl\n0.509221 0.892334 0.845601 O\n0.490779 0.107666 0.154399 O\n0.107666 0.490779 0.154399 O\n0.543706 0.543706 0.199277 O\n0.294987 0.294987 0.537900 O\n0.892334 0.509221 0.845601 O\n0.705013 0.705013 0.462100 O\n0.456294 0.456294 0.800722 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Er",
"Mo",
"Cl",
"O"
],
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"density": 5.062653572074915,
"density_atomic": 0.05884911691197665,
"volume": 237.89651798752476,
"volume_molar": 10.233187983105331,
"formula_full": "Er2 Mo2 Cl2 O8",
"formula_reduced": "ErMoClO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 12
},
{
"id": "jvasp-40428",
"created_at": "2022-09-04T14:37:51.779724Z",
"updated_at": "2022-09-04T14:37:51.779744Z",
"structure_string": "K2 Y2 Ge2 S8\n1.0\n0.000000 6.499046 0.025878\n6.665244 0.000000 0.000000\n0.000000 -2.606828 -8.138748\nK Y Ge S\n2 2 2 8\ndirect\n0.738879 0.994307 0.937329 K\n0.261121 0.494307 0.062671 K\n0.229938 0.508081 0.552201 Y\n0.770063 0.008082 0.447799 Y\n0.778982 0.473934 0.678388 Ge\n0.221018 0.973934 0.321612 Ge\n0.575748 0.470777 0.842224 S\n0.031791 0.233491 0.722751 S\n0.988655 0.746312 0.706217 S\n0.435616 0.906096 0.575930 S\n0.564384 0.406096 0.424070 S\n0.011345 0.246313 0.293783 S\n0.968210 0.733490 0.277249 S\n0.424252 0.970776 0.157776 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ge-K-S-Y",
"density": 3.1022687673310236,
"density_atomic": 0.039761156674589605,
"volume": 352.102432898967,
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"formula_full": "K2 Y2 Ge2 S8",
"formula_reduced": "KYGeS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "jvasp-45827",
"created_at": "2022-09-04T14:38:01.356690Z",
"updated_at": "2022-09-04T14:38:01.356715Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n0.000000 5.037405 -0.000717\n6.357628 0.000000 0.000000\n0.000000 -0.002270 -10.743678\nLi Fe Si O\n4 4 4 16\ndirect\n0.260192 0.232441 0.837547 Li\n0.760187 0.267557 0.161894 Li\n0.760187 0.732444 0.661894 Li\n0.260192 0.767559 0.337547 Li\n0.260838 0.529074 0.084252 Fe\n0.260838 0.470926 0.584252 Fe\n0.760863 0.970918 0.915197 Fe\n0.760863 0.029082 0.415197 Fe\n0.763869 0.228771 0.673321 Si\n0.763869 0.771229 0.173321 Si\n0.263876 0.728770 0.826125 Si\n0.263876 0.271230 0.326124 Si\n0.589211 0.242664 0.325064 O\n0.650228 0.201429 0.816601 O\n0.129563 0.056930 0.386704 O\n0.692493 0.018894 0.587698 O\n0.692493 0.981107 0.087698 O\n0.129563 0.943070 0.886704 O\n0.650228 0.798571 0.316600 O\n0.192497 0.481109 0.411745 O\n0.089205 0.742655 0.174384 O\n0.150207 0.701443 0.682840 O\n0.629550 0.556922 0.112743 O\n0.192497 0.518891 0.911746 O\n0.089205 0.257345 0.674384 O\n0.629550 0.443079 0.612743 O\n0.589211 0.757336 0.825064 O\n0.150207 0.298557 0.182840 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 2.989639927895457,
"density_atomic": 0.0813772581593562,
"volume": 344.07647337010644,
"volume_molar": 7.40027483871133,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"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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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Pr-Sr",
"density": 6.1792581974396015,
"density_atomic": 0.07496807358934839,
"volume": 93.3730808976606,
"volume_molar": 8.032940519436847,
"formula_full": "Sr1 Pr1 Mn1 O4",
"formula_reduced": "SrPrMnO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.033845343054187,
"spacegroup": 107
},
{
"id": "jvasp-40665",
"created_at": "2022-09-04T14:38:03.390695Z",
"updated_at": "2022-09-04T14:38:03.390725Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.317198 -0.000000 0.000000\n-0.000000 8.594108 0.000000\n0.000000 0.000000 9.104154\nLi Mn P O\n4 4 4 16\ndirect\n0.250000 0.126338 0.898128 Li\n0.750000 0.626338 0.601871 Li\n0.250000 0.373662 0.398128 Li\n0.750000 0.873662 0.101871 Li\n0.250000 0.374324 0.101664 Mn\n0.750000 0.874324 0.398336 Mn\n0.250000 0.125676 0.601664 Mn\n0.750000 0.625676 0.898335 Mn\n0.250000 0.029146 0.244567 P\n0.750000 0.529146 0.255433 P\n0.250000 0.470854 0.744567 P\n0.750000 0.970854 0.755432 P\n0.988275 0.426193 0.255736 O\n0.750000 0.633964 0.115715 O\n0.250000 0.133963 0.384285 O\n0.011726 0.926193 0.244264 O\n0.488274 0.926193 0.244264 O\n0.750000 0.633421 0.394116 O\n0.250000 0.366579 0.605884 O\n0.488274 0.573808 0.744263 O\n0.988275 0.073808 0.755736 O\n0.750000 0.866037 0.615715 O\n0.250000 0.366037 0.884285 O\n0.011726 0.573808 0.744263 O\n0.511726 0.426193 0.255736 O\n0.750000 0.866579 0.894115 O\n0.511726 0.073808 0.755736 O\n0.250000 0.133421 0.105884 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.504214371563373,
"density_atomic": 0.06730305781601706,
"volume": 416.0286457792478,
"volume_molar": 8.947796660981465,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.55415810591133,
"spacegroup": 62
},
{
"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,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ge-Li-Nd-O",
"density": 5.7021762724064535,
"density_atomic": 0.08351561949992979,
"volume": 335.2666263826677,
"volume_molar": 7.21079577216698,
"formula_full": "Li4 Nd4 Ge4 O16",
"formula_reduced": "LiNdGeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 60
},
{
"id": "jvasp-46735",
"created_at": "2022-09-04T14:38:02.060024Z",
"updated_at": "2022-09-04T14:38:02.060049Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n5.132556 0.054058 0.000000\n-0.170281 5.130015 -0.000000\n0.000000 -0.000000 6.577377\nLi Fe Si O\n2 2 2 8\ndirect\n0.308599 0.691401 0.500000 Li\n0.691402 0.308599 0.000000 Li\n0.319087 0.680913 0.000000 Fe\n0.680914 0.319087 0.500000 Fe\n0.175278 0.175278 0.250000 Si\n0.824722 0.824721 0.750000 Si\n0.139170 0.768292 0.760179 O\n0.231708 0.860830 0.239821 O\n0.317279 0.302398 0.452839 O\n0.302398 0.317278 0.047161 O\n0.697603 0.682721 0.547162 O\n0.682722 0.697602 0.952839 O\n0.768293 0.139170 0.739822 O\n0.860831 0.231708 0.260179 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
"density": 2.9688413972157544,
"density_atomic": 0.08081112730705356,
"volume": 173.24346864764027,
"volume_molar": 7.452118242476691,
"formula_full": "Li2 Fe2 Si2 O8",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 20
},
{
"id": "jvasp-57366",
"created_at": "2022-09-04T14:37:44.404396Z",
"updated_at": "2022-09-04T14:37:44.404411Z",
"structure_string": "Sm2 Mo2 Cl2 O8\n1.0\n6.200994 -0.000212 1.501898\n1.793357 5.936007 1.501898\n0.011467 0.008514 6.940336\nSm Mo Cl O\n2 2 2 8\ndirect\n0.221821 0.221820 0.889408 Sm\n0.778180 0.778181 0.110593 Sm\n0.637392 0.637391 0.730826 Mo\n0.362609 0.362609 0.269175 Mo\n0.010180 0.010179 0.239570 Cl\n0.989821 0.989821 0.760431 Cl\n0.116473 0.489530 0.152106 O\n0.706126 0.706126 0.468764 O\n0.460930 0.460929 0.793673 O\n0.293875 0.293874 0.531237 O\n0.539071 0.539071 0.206328 O\n0.510470 0.883527 0.847895 O\n0.883527 0.510470 0.847895 O\n0.489530 0.116473 0.152106 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cl-Mo-O-Sm",
"density": 4.497498551578151,
"density_atomic": 0.05483489702809401,
"volume": 255.31186814898672,
"volume_molar": 10.98231434065542,
"formula_full": "Sm2 Mo2 Cl2 O8",
"formula_reduced": "SmMoClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4306932632142857,
"spacegroup": 12
},
{
"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",
"nsites": 28,
"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "Li-Mn-O-P",
"density": 2.9120097832666625,
"density_atomic": 0.07826293348905641,
"volume": 357.76834258219145,
"volume_molar": 7.69475470893521,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.545633820197044,
"spacegroup": 7
},
{
"id": "jvasp-40662",
"created_at": "2022-09-04T14:37:43.818768Z",
"updated_at": "2022-09-04T14:37:43.818782Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 5.257952 0.091964\n6.102117 0.000000 0.000000\n0.000000 -4.462727 -9.510393\nLi Mn P O\n4 4 4 16\ndirect\n0.094198 0.359091 -0.071753 Li\n0.905802 0.859091 0.571753 Li\n0.094197 0.140910 0.428247 Li\n0.905802 0.640910 0.071753 Li\n0.552588 0.389825 0.331054 Mn\n0.447412 0.889825 0.168947 Mn\n0.552587 0.110176 0.831054 Mn\n0.447411 0.610176 0.668946 Mn\n0.105309 0.651302 0.366310 P\n0.894690 0.151302 0.133690 P\n0.105309 0.848698 0.866310 P\n0.894690 0.348698 0.633690 P\n0.215176 0.437528 0.452658 O\n0.190776 0.839632 0.476106 O\n0.809224 0.339632 0.023894 O\n0.784824 0.937528 0.047343 O\n0.778827 0.646097 0.272224 O\n0.752560 0.165158 0.236924 O\n0.247439 0.834843 0.763076 O\n0.247440 0.665158 0.263076 O\n0.215176 0.062472 0.952657 O\n0.190776 0.660369 -0.023894 O\n0.809223 0.160369 0.523894 O\n0.784823 0.562472 0.547343 O\n0.752559 0.334842 0.736924 O\n0.221172 0.146097 0.227777 O\n0.221172 0.353903 0.727776 O\n0.778827 0.853903 0.772224 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.442534038902779,
"density_atomic": 0.09252125939571026,
"volume": 302.6331481313387,
"volume_molar": 6.508926488174474,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 14
},
{
"id": "jvasp-45762",
"created_at": "2022-09-04T14:38:03.817760Z",
"updated_at": "2022-09-04T14:38:03.817787Z",
"structure_string": "Li4 V4 C4 O16\n1.0\n0.000000 3.100940 -0.011199\n9.305762 0.000000 0.000000\n0.000000 -0.209092 -9.197586\nLi V C O\n4 4 4 16\ndirect\n0.737760 0.186283 0.402436 Li\n0.737760 0.313717 0.902436 Li\n0.262240 0.686283 0.097565 Li\n0.262241 0.813717 0.597565 Li\n0.775437 0.562293 0.386893 V\n0.775438 0.937706 0.886893 V\n0.224563 0.062293 0.113107 V\n0.224563 0.437707 0.613108 V\n0.250900 0.129967 0.664785 C\n0.250900 0.370033 0.164785 C\n0.749101 0.629967 0.835216 C\n0.749101 0.870033 0.335215 C\n0.263953 0.006833 0.740722 O\n0.271989 0.616867 0.503645 O\n0.247266 0.126383 0.528955 O\n0.239679 0.249882 0.238411 O\n0.263953 0.493167 0.240722 O\n0.247265 0.373617 0.028955 O\n0.752735 0.626383 0.971046 O\n0.760321 0.749882 0.261589 O\n0.760322 0.750118 0.761590 O\n0.752735 0.873616 0.471046 O\n0.728012 0.383133 0.496356 O\n0.736048 0.993167 0.259279 O\n0.239679 0.250118 0.738411 O\n0.728012 0.116867 -0.003644 O\n0.736048 0.506833 0.759279 O\n0.271989 0.883133 0.003644 O\n",
"nsites": 28,
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"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 3.35046441095359,
"density_atomic": 0.10548803809353602,
"volume": 265.4329391847487,
"volume_molar": 5.70883757896813,
"formula_full": "Li4 V4 C4 O16",
"formula_reduced": "LiVCO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 3.091941171428572,
"spacegroup": 14
}
]
}