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{
"id": "jvasp-116664",
"created_at": "2022-09-04T14:38:44.139112Z",
"updated_at": "2022-09-04T14:38:44.139136Z",
"structure_string": "Nd2 Sm6 Sb6\n1.0\n7.684125 0.001280 2.716506\n-3.849796 6.650177 2.716506\n0.000085 0.000148 8.139279\nNd Sm Sb\n2 6 6\ndirect\n0.500780 0.642226 0.999577 Nd\n0.642226 0.500780 0.499577 Nd\n0.143738 0.500173 0.498969 Sm\n0.999260 0.998663 0.858160 Sm\n0.358595 0.857271 0.643329 Sm\n0.500174 0.143738 0.998969 Sm\n0.998663 0.999260 0.358160 Sm\n0.857270 0.358595 0.143329 Sm\n0.625143 0.878863 0.248893 Sb\n0.878864 0.625143 0.748892 Sb\n0.372176 0.245394 0.376823 Sb\n0.126027 0.751698 0.124254 Sb\n0.751698 0.126027 0.624254 Sb\n0.245394 0.372176 0.876823 Sb\n",
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"formula_full": "Nd2 Sm6 Sb6",
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{
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"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.316142 0.000000 0.000000\n-1.658071 2.871873 0.000003\n0.000000 0.000043 37.438338\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.666647 0.333293 0.042933 Te\n0.666648 0.333296 0.145134 Te\n0.333311 0.666623 0.093861 Mo\n0.666683 0.333367 0.281821 Mo\n0.333306 0.666613 0.469654 W\n0.666686 0.333372 0.657531 W\n0.333353 0.666706 0.702443 Se\n0.333353 0.666706 0.612398 Se\n0.333358 0.666715 0.322658 S\n0.666646 0.333291 0.428567 S\n0.666645 0.333290 0.510753 S\n0.333358 0.666717 0.240997 S\n",
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],
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"density_atomic": 0.03365629730825429,
"volume": 356.5454598315831,
"volume_molar": 17.893057887039326,
"formula_full": "Te2 Mo2 W2 Se2 S4",
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"formula_anonymous": "ABCDE2",
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{
"id": "jvasp-30465",
"created_at": "2022-09-04T14:37:57.901745Z",
"updated_at": "2022-09-04T14:37:57.901761Z",
"structure_string": "Sm4 Mg2\n1.0\n3.738507 -0.000000 0.000000\n1.869254 8.612830 0.000000\n0.000000 0.000000 5.536861\nSm Mg\n4 2\ndirect\n0.979258 0.041488 0.000000 Sm\n0.660614 0.678773 0.000000 Sm\n0.798522 0.402956 0.499999 Sm\n0.117162 0.765671 0.499999 Sm\n0.321230 0.357537 0.000000 Mg\n0.456545 0.086908 0.499999 Mg\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.054637770587382,
"density_atomic": 0.0336545320371266,
"volume": 178.28208080210393,
"volume_molar": 17.89399642626606,
"formula_full": "Sm4 Mg2",
"formula_reduced": "Sm2Mg",
"formula_anonymous": "AB2",
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"spacegroup": 63
},
{
"id": "jvasp-123725",
"created_at": "2022-09-04T14:38:55.002191Z",
"updated_at": "2022-09-04T14:38:55.002217Z",
"structure_string": "Yb1 Se2\n1.0\n2.413715 -3.881227 -0.958059\n2.154386 3.731503 -0.000001\n-1.136627 0.656231 5.444317\nYb Se\n1 2\ndirect\n0.000000 0.333320 0.166667 Yb\n0.793036 0.729856 0.428805 Se\n0.206964 -0.063179 0.904529 Se\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Se-Yb",
"density": 6.165171326476543,
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"volume": 89.14140100564275,
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"formula_full": "Yb1 Se2",
"formula_reduced": "YbSe2",
"formula_anonymous": "AB2",
"energy_above_hull": null,
"spacegroup": 12
},
{
"id": "jvasp-17752",
"created_at": "2022-09-04T14:37:29.986202Z",
"updated_at": "2022-09-04T14:37:29.986222Z",
"structure_string": "Na1 Pb3\n1.0\n4.916735 0.000000 -0.000000\n-0.000000 4.916735 -0.000000\n0.000000 0.000000 4.916735\nNa Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.499999 0.499999 Pb\n0.499999 0.499999 0.000000 Pb\n0.499999 0.000000 0.499999 Pb\n",
"nsites": 4,
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"elements": [
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"density": 9.005381196854602,
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"volume": 118.85854362211538,
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"formula_full": "Na1 Pb3",
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"spacegroup": 221
},
{
"id": "jvasp-118771",
"created_at": "2022-09-04T14:38:44.193881Z",
"updated_at": "2022-09-04T14:38:44.193911Z",
"structure_string": "Sr1 Ti1 N1\n1.0\n3.508697 0.000000 0.000000\n-0.000000 3.508697 -0.000000\n-0.000000 -0.000000 7.241379\nSr Ti N\n1 1 1\ndirect\n0.000000 0.000000 0.306882 Sr\n0.000000 0.000000 0.761808 Ti\n0.000000 0.000000 -0.008904 N\n",
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"elements": [
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"volume": 89.1482883841827,
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"formula_full": "Sr1 Ti1 N1",
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"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-20099",
"created_at": "2022-09-04T14:36:32.670131Z",
"updated_at": "2022-09-04T14:36:32.670152Z",
"structure_string": "Ga1 Sb1\n1.0\n3.793682 -0.000000 2.190283\n1.264561 3.576718 2.190283\n0.000000 0.000000 4.380567\nGa Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Sb\n",
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"elements": [
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"volume": 59.43961003076533,
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{
"id": "jvasp-1177",
"created_at": "2022-09-04T14:35:49.780231Z",
"updated_at": "2022-09-04T14:35:49.780255Z",
"structure_string": "Ga1 Sb1\n1.0\n3.793682 0.000000 2.190283\n1.264561 3.576718 2.190283\n0.000000 0.000000 4.380567\nGa Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Sb\n",
"nsites": 2,
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"elements": [
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"formula_full": "Ga1 Sb1",
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"spacegroup": 216
},
{
"id": "jvasp-26074",
"created_at": "2022-09-04T14:37:11.854150Z",
"updated_at": "2022-09-04T14:37:11.854160Z",
"structure_string": "Rb12 Fe8 Se16\n1.0\n7.611369 0.000000 0.000000\n-0.000000 11.199298 0.000000\n0.000000 0.000000 12.552353\nRb Fe Se\n12 8 16\ndirect\n0.093521 0.250000 0.763467 Rb\n0.593521 0.250000 0.736533 Rb\n0.906479 0.750000 0.236533 Rb\n0.406479 0.750000 0.263467 Rb\n0.081915 0.435754 0.133891 Rb\n0.581915 0.064246 0.366109 Rb\n0.918085 0.935754 0.866108 Rb\n0.418085 0.564246 0.633891 Rb\n0.918085 0.564246 0.866108 Rb\n0.418085 0.935754 0.633891 Rb\n0.081915 0.064246 0.133891 Rb\n0.581915 0.435754 0.366109 Rb\n0.555621 0.366091 0.029439 Fe\n0.055621 0.133909 0.470561 Fe\n0.944380 0.633909 0.529439 Fe\n0.444379 0.866091 0.970560 Fe\n0.944380 0.866091 0.529439 Fe\n0.555621 0.133909 0.029439 Fe\n0.055621 0.366091 0.470561 Fe\n0.444379 0.633909 0.970560 Fe\n0.354750 0.055329 0.893961 Se\n0.854750 0.444672 0.606038 Se\n0.354750 0.444672 0.893961 Se\n0.854750 0.055329 0.606038 Se\n0.645250 0.944672 0.106039 Se\n0.145250 0.555329 0.393961 Se\n0.074780 0.750000 0.667897 Se\n0.925220 0.250000 0.332103 Se\n0.425220 0.250000 0.167897 Se\n0.191707 0.750000 0.030126 Se\n0.691707 0.750000 0.469874 Se\n0.808294 0.250000 0.969874 Se\n0.308293 0.250000 0.530126 Se\n0.145250 0.944672 0.393961 Se\n0.574780 0.750000 0.832102 Se\n0.645250 0.555329 0.106039 Se\n",
"nsites": 36,
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],
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"volume": 1069.9875441195466,
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"formula_full": "Rb12 Fe8 Se16",
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"formula_anonymous": "A2B3C4",
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{
"id": "jvasp-15751",
"created_at": "2022-09-04T14:36:32.324788Z",
"updated_at": "2022-09-04T14:36:32.324811Z",
"structure_string": "Pr1 Te1\n1.0\n3.902788 -0.000000 0.000000\n-0.000000 3.902788 0.000000\n-0.000000 -0.000000 3.902788\nPr Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Te\n",
"nsites": 2,
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"formula_full": "Pr1 Te1",
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{
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"created_at": "2022-09-04T14:36:54.438063Z",
"updated_at": "2022-09-04T14:36:54.438099Z",
"structure_string": "Rb1 Pr1 S2\n1.0\n4.083461 -0.002944 6.910063\n1.886882 3.621372 6.910063\n-0.004858 -0.002944 8.026431\nRb Pr S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.499999 0.500001 0.500000 Pr\n0.766110 0.766112 0.766111 S\n0.233888 0.233889 0.233889 S\n",
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"formula_full": "Rb1 Pr1 S2",
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},
{
"id": "jvasp-29188",
"created_at": "2022-09-04T14:37:16.978614Z",
"updated_at": "2022-09-04T14:37:16.978638Z",
"structure_string": "Te2 Mo3 W1 Se6\n1.0\n3.384419 -0.000002 0.000028\n-1.692211 2.930995 -0.000040\n0.000281 -0.000434 35.959869\nTe Mo W Se\n2 3 1 6\ndirect\n0.333328 0.666661 0.334178 Te\n0.333322 0.666622 0.229413 Te\n0.333384 0.666640 0.089407 Mo\n0.666659 0.333309 0.281798 Mo\n0.666639 0.333355 0.656865 Mo\n0.333315 0.666700 0.474844 W\n0.333307 0.666698 0.702820 Se\n0.666728 0.333299 0.043457 Se\n0.666652 0.333356 0.428599 Se\n0.666718 0.333315 0.135448 Se\n0.666648 0.333388 0.521063 Se\n0.333308 0.666678 0.610858 Se\n",
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],
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}