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{
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{
"id": "jvasp-67635",
"created_at": "2022-09-04T14:35:45.614986Z",
"updated_at": "2022-09-04T14:35:45.615010Z",
"structure_string": "Be2 Sn1 Mo1\n1.0\n2.795294 0.000000 0.000000\n0.000000 2.795294 0.000000\n-0.000000 0.000000 8.562272\nBe Sn Mo\n2 1 1\ndirect\n0.000000 0.000000 0.129271 Be\n0.499999 0.499999 0.235888 Be\n0.499999 0.499999 0.704197 Sn\n0.000000 0.000000 0.430644 Mo\n",
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{
"id": "jvasp-106968",
"created_at": "2022-09-04T14:38:46.955176Z",
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"structure_string": "Nd3 Hf1\n1.0\n4.532685 0.008574 -4.020199\n-0.911168 4.440167 -4.020199\n-0.006979 -0.008574 6.058646\nNd Hf\n3 1\ndirect\n0.749999 0.250000 0.500000 Nd\n0.249999 0.750001 0.500000 Nd\n0.499999 0.500000 -0.000001 Nd\n0.000000 0.000000 0.000000 Hf\n",
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{
"id": "jvasp-21355",
"created_at": "2022-09-04T14:37:16.148310Z",
"updated_at": "2022-09-04T14:37:16.148331Z",
"structure_string": "Zn2 Cr2 Si4 O12\n1.0\n5.175558 0.165729 1.245156\n1.517016 6.669912 0.445026\n0.196918 -0.215300 6.848503\nZn Cr Si O\n2 2 4 12\ndirect\n0.750001 0.240430 0.759570 Zn\n0.250002 0.759570 0.240432 Zn\n0.249999 0.100834 0.899166 Cr\n0.750000 0.899168 0.100834 Cr\n0.233205 0.218062 0.387400 Si\n0.266795 0.612600 0.781938 Si\n0.733205 0.387400 0.218063 Si\n0.766796 0.781938 0.612600 Si\n0.646537 0.966228 0.787302 O\n0.853465 0.212698 0.033772 O\n0.622967 0.615338 0.145036 O\n0.877034 0.854966 0.384663 O\n0.377034 0.384661 0.854965 O\n0.020840 0.619033 0.675167 O\n0.979161 0.380967 0.324834 O\n0.520841 0.675167 0.619035 O\n0.353464 0.033772 0.212699 O\n0.479162 0.324834 0.380966 O\n0.122967 0.145034 0.615338 O\n0.146537 0.787302 0.966228 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Cr-O-Si-Zn",
"density": 3.839723528055495,
"density_atomic": 0.0857778726443719,
"volume": 233.16036389615746,
"volume_molar": 7.020622655177411,
"formula_full": "Zn2 Cr2 Si4 O12",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.6364566000000003,
"spacegroup": 15
},
{
"id": "jvasp-108662",
"created_at": "2022-09-04T14:38:19.274378Z",
"updated_at": "2022-09-04T14:38:19.274402Z",
"structure_string": "Nd3 Hf1\n1.0\n4.957159 -0.000000 0.000000\n0.000000 4.957159 0.000000\n0.000000 -0.000000 4.957159\nNd Hf\n3 1\ndirect\n-0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 -0.000000 Nd\n0.000000 0.000000 0.000000 Hf\n",
"nsites": 4,
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"elements": [
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"density": 8.331923325624551,
"density_atomic": 0.03283684660465572,
"volume": 121.81437664093076,
"volume_molar": 18.339583068083527,
"formula_full": "Nd3 Hf1",
"formula_reduced": "Nd3Hf",
"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "jvasp-108106",
"created_at": "2022-09-04T14:36:22.568074Z",
"updated_at": "2022-09-04T14:36:22.568098Z",
"structure_string": "Li1 La1 Ti2 O6\n1.0\n4.752791 -0.000000 2.744025\n1.584264 4.480975 2.744025\n-0.000000 -0.000000 5.488051\nLi La Ti O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.499999 0.500001 La\n0.250000 0.250000 0.250001 Ti\n0.749999 0.749999 0.750002 Ti\n0.500000 0.000000 0.000000 O\n-0.000000 0.499999 0.500001 O\n0.000000 0.000000 0.500000 O\n0.500000 0.499999 0.000001 O\n-0.000000 0.499999 0.000001 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
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"elements": [
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"La",
"Ti",
"O"
],
"chemical_system": "La-Li-O-Ti",
"density": 4.7960356547817335,
"density_atomic": 0.08555799990993312,
"volume": 116.87977758394301,
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"formula_full": "Li1 La1 Ti2 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-123550",
"created_at": "2022-09-04T14:38:54.672013Z",
"updated_at": "2022-09-04T14:38:54.672038Z",
"structure_string": "Al1 P3\n1.0\n3.319282 0.000000 -1.062875\n0.032130 3.694967 0.100340\n0.062447 0.055625 5.909387\nAl P\n1 3\ndirect\n0.401726 0.002373 0.803451 Al\n0.621106 0.044284 0.242210 P\n0.088686 0.438878 0.177370 P\n0.888484 0.514468 0.776968 P\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.7386483517402778,
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"volume": 72.70131059997792,
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"formula_full": "Al1 P3",
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},
{
"id": "jvasp-42824",
"created_at": "2022-09-04T14:35:56.668018Z",
"updated_at": "2022-09-04T14:35:56.668048Z",
"structure_string": "Li2 Ti2 Mn2 O8\n1.0\n5.775131 -0.000000 -0.000000\n2.887566 5.059169 -0.064694\n2.887566 1.625395 4.791395\nLi Ti Mn O\n2 2 2 8\ndirect\n0.124918 0.125082 0.125082 Li\n0.875083 0.874918 0.874918 Li\n0.500001 -0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000001 0.500000 0.500000 Mn\n0.500001 0.500000 0.500000 Mn\n0.260471 0.260735 0.260735 O\n0.257869 0.270736 0.713527 O\n0.257868 0.713527 0.270736 O\n0.718061 0.260735 0.260735 O\n0.281941 0.739265 0.739265 O\n0.742133 0.729264 0.286473 O\n0.742133 0.286472 0.729263 O\n0.739531 0.739265 0.739265 O\n",
"nsites": 14,
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"elements": [
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"density": 4.1039792645185535,
"density_atomic": 0.09957382079163256,
"volume": 140.59920457703734,
"volume_molar": 6.0479157193353945,
"formula_full": "Li2 Ti2 Mn2 O8",
"formula_reduced": "LiTiMnO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
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{
"id": "jvasp-99562",
"created_at": "2022-09-04T14:36:59.184615Z",
"updated_at": "2022-09-04T14:36:59.184629Z",
"structure_string": "Li1 Co1 N1\n1.0\n3.120215 0.000000 0.000000\n-1.560108 2.731041 0.000000\n0.000000 -0.000000 4.016383\nLi Co N\n1 1 1\ndirect\n0.668165 0.336329 -0.000000 Li\n0.999132 0.998262 0.500000 Co\n0.666105 0.332208 0.500000 N\n",
"nsites": 3,
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"elements": [
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"density": 3.8756465096653354,
"density_atomic": 0.087654333962857,
"volume": 34.22534704640197,
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"formula_full": "Li1 Co1 N1",
"formula_reduced": "LiCoN",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-16026",
"created_at": "2022-09-04T14:36:01.685983Z",
"updated_at": "2022-09-04T14:36:01.686009Z",
"structure_string": "Sr1 Pu1 O4\n1.0\n3.790773 0.026161 5.351971\n1.722453 3.376952 5.351971\n0.042382 0.026161 6.558336\nSr Pu O\n1 1 4\ndirect\n0.499999 0.499999 0.500001 Sr\n0.000000 0.000000 0.000000 Pu\n0.641429 0.641429 0.641431 O\n0.358570 0.358570 0.358571 O\n0.107103 0.107103 0.107104 O\n0.892895 0.892895 0.892899 O\n",
"nsites": 6,
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"elements": [
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"density": 7.952308193229831,
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"volume": 82.6097862748597,
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"formula_full": "Sr1 Pu1 O4",
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"formula_anonymous": "ABC4",
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"spacegroup": 166
},
{
"id": "jvasp-93702",
"created_at": "2022-09-04T14:36:16.311081Z",
"updated_at": "2022-09-04T14:36:16.311091Z",
"structure_string": "Sr1 Pu1 O4\n1.0\n3.790777 0.026195 5.352072\n1.722485 3.376940 5.352072\n0.042438 0.026195 6.558419\nSr Pu O\n1 1 4\ndirect\n0.500001 0.500001 0.499998 Sr\n0.000000 0.000000 0.000000 Pu\n0.107098 0.107098 0.107098 O\n0.892903 0.892905 0.892899 O\n0.358586 0.358586 0.358584 O\n0.641416 0.641417 0.641412 O\n",
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"volume": 82.60885961649265,
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"formula_full": "Sr1 Pu1 O4",
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},
{
"id": "jvasp-23235",
"created_at": "2022-09-04T14:37:50.087905Z",
"updated_at": "2022-09-04T14:37:50.087937Z",
"structure_string": "Ba5 Nd8 Mn4 O21\n1.0\n5.572026 0.000000 1.624234\n2.786012 9.945663 0.812117\n0.002711 0.000000 10.360387\nBa Nd Mn O\n5 8 4 21\ndirect\n0.863484 0.674298 0.598733 Ba\n0.462218 0.401267 0.674298 Ba\n0.136516 0.325702 0.401267 Ba\n0.537782 0.598733 0.325702 Ba\n0.000000 0.000000 0.000000 Ba\n0.590903 0.054442 0.763753 Nd\n0.249927 0.913992 0.586155 Nd\n0.645345 0.763753 0.945558 Nd\n0.409097 0.945558 0.236247 Nd\n0.750073 0.086008 0.413845 Nd\n0.163919 0.586154 0.086008 Nd\n0.354656 0.236247 0.054442 Nd\n0.836081 0.413845 0.913992 Nd\n0.041776 0.200470 0.715978 Mn\n0.757755 0.284022 0.200469 Mn\n0.242246 0.715978 0.799531 Mn\n0.958224 0.799530 0.284022 Mn\n0.029030 0.603987 0.337953 O\n0.970971 0.396013 0.662048 O\n0.091668 0.872463 0.408003 O\n0.366983 0.662047 0.603987 O\n0.499671 0.591997 0.872464 O\n0.964133 0.408002 0.127536 O\n0.372134 0.127536 0.591997 O\n0.908332 0.127536 0.591997 O\n0.500329 0.408002 0.127536 O\n0.035867 0.591997 0.872464 O\n0.627866 0.872463 0.408003 O\n0.939014 0.858735 0.773812 O\n0.712826 0.226188 0.858736 O\n0.797750 0.773811 0.141264 O\n0.571561 0.141264 0.226188 O\n0.060986 0.141264 0.226189 O\n0.287174 0.773811 0.141265 O\n0.202250 0.226188 0.858736 O\n0.428439 0.858735 0.773812 O\n0.500000 -0.000000 -0.000000 O\n0.633017 0.337952 0.396013 O\n",
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"formula_full": "Ba5 Nd8 Mn4 O21",
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{
"id": "jvasp-102907",
"created_at": "2022-09-04T14:36:39.077173Z",
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"structure_string": "Sr2 Ce2 N4\n1.0\n4.732939 0.023633 -4.188293\n-0.944804 4.637737 -4.188293\n-0.019206 -0.023633 6.319980\nSr Ce N\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750001 0.500001 Ce\n0.500001 0.500000 0.000001 Ce\n0.721984 0.721983 0.000001 N\n0.471984 0.971984 0.500002 N\n0.278017 0.278018 1.000000 N\n0.028017 0.528018 0.500001 N\n",
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}
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}