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{
"id": "jvasp-109801",
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"updated_at": "2022-09-04T14:38:49.858192Z",
"structure_string": "Zr1 Cr1 Cu1 S4\n1.0\n6.165402 0.022818 3.087566\n5.106916 3.454289 3.087566\n0.108728 0.033539 6.047609\nZr Cr Cu S\n1 1 1 4\ndirect\n0.755325 0.755326 0.232537 Zr\n0.244694 0.244695 0.771844 Cr\n0.497605 0.497606 0.477610 Cu\n0.382347 0.382348 0.935438 S\n0.623006 0.623007 0.039775 S\n0.865795 0.865796 0.487461 S\n0.131227 0.131228 0.555339 S\n",
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{
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"structure_string": "K4 Zn2 Se4\n1.0\n6.268991 0.004577 -5.131227\n-1.189816 5.819162 -5.509215\n-0.047401 -0.004577 8.101079\nK Zn Se\n4 2 4\ndirect\n0.817030 0.643645 0.173386 K\n0.182970 0.356355 0.826613 K\n0.470258 0.143645 0.326614 K\n0.529741 0.856355 0.673386 K\n-0.000001 0.749999 0.750000 Zn\n-0.000000 0.250000 0.250000 Zn\n0.699419 0.393804 0.305615 Se\n0.300580 0.606195 0.694385 Se\n0.088187 0.893804 0.194385 Se\n0.911812 0.106196 0.805615 Se\n",
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{
"id": "jvasp-10980",
"created_at": "2022-09-04T14:37:20.039040Z",
"updated_at": "2022-09-04T14:37:20.039074Z",
"structure_string": "Sc4 P4 Pt4\n1.0\n3.827781 0.000000 0.000000\n-0.000000 6.756858 0.000000\n0.000000 0.000000 7.464208\nSc P Pt\n4 4 4\ndirect\n0.750000 0.534513 0.817086 Sc\n0.250000 0.965487 0.317085 Sc\n0.750000 0.034513 0.682915 Sc\n0.250000 0.465487 0.182915 Sc\n0.250000 0.763555 0.627272 P\n0.250000 0.263555 0.872729 P\n0.750000 0.236445 0.372729 P\n0.750000 0.736445 0.127271 P\n0.250000 0.842428 0.943468 Pt\n0.250000 0.342428 0.556532 Pt\n0.750000 0.657572 0.443468 Pt\n0.750000 0.157572 0.056532 Pt\n",
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"density": 9.324481358375554,
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"formula_full": "Sc4 P4 Pt4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-109799",
"created_at": "2022-09-04T14:38:16.820386Z",
"updated_at": "2022-09-04T14:38:16.820419Z",
"structure_string": "Ag2 Bi2 Se1 S3\n1.0\n5.255809 0.005153 -4.682387\n-1.004397 5.062607 -4.786386\n-0.007033 -0.005153 7.039050\nAg Bi Se S\n2 2 1 3\ndirect\n0.993459 0.993460 -0.000001 Ag\n0.252351 0.752351 0.500000 Ag\n0.505022 0.505023 -0.000001 Bi\n0.752772 0.252771 0.500000 Bi\n0.245910 0.245910 -0.000000 Se\n0.503545 0.003544 0.500000 S\n0.749110 0.749111 -0.000001 S\n0.997831 0.497831 0.499999 S\n",
"nsites": 8,
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"elements": [
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"volume": 187.01173647399187,
"volume_molar": 14.077637510230065,
"formula_full": "Ag2 Bi2 Se1 S3",
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"formula_anonymous": "AB2C2D3",
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},
{
"id": "jvasp-109798",
"created_at": "2022-09-04T14:38:20.182059Z",
"updated_at": "2022-09-04T14:38:20.182084Z",
"structure_string": "Ag1 Sb1 Se1 S1\n1.0\n3.968810 0.000000 0.000000\n0.000000 3.968810 0.000000\n0.000000 0.000000 5.751665\nAg Sb Se S\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 -0.000000 Se\n0.000000 0.000000 0.500000 S\n",
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"volume": 90.5970798615138,
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"formula_full": "Ag1 Sb1 Se1 S1",
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{
"id": "jvasp-109797",
"created_at": "2022-09-04T14:38:20.317005Z",
"updated_at": "2022-09-04T14:38:20.317040Z",
"structure_string": "Al1 Ga1 Cu2 Se4\n1.0\n5.153792 0.001181 -4.543013\n-1.050131 5.045671 -4.543013\n-0.000961 -0.001181 6.870265\nAl Ga Cu Se\n1 1 2 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500001 Ga\n0.250000 0.750000 0.500001 Cu\n0.000000 0.000000 0.000000 Cu\n0.623588 0.628066 0.498921 Se\n0.129146 0.124669 0.501081 Se\n0.875331 0.376411 0.004477 Se\n0.371934 0.870854 0.995525 Se\n",
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"formula_full": "Al1 Ga1 Cu2 Se4",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-109796",
"created_at": "2022-09-04T14:38:17.894296Z",
"updated_at": "2022-09-04T14:38:17.894315Z",
"structure_string": "Al1 Ag1\n1.0\n2.977353 0.000000 0.000000\n-1.488676 2.578463 0.000000\n0.000000 -0.000000 4.415055\nAl Ag\n1 1\ndirect\n0.000000 0.000000 0.499999 Al\n0.666665 0.333333 -0.000000 Ag\n",
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"elements": [
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{
"id": "jvasp-109795",
"created_at": "2022-09-04T14:38:16.058346Z",
"updated_at": "2022-09-04T14:38:16.058372Z",
"structure_string": "Al1 In1 Sb2\n1.0\n4.352081 0.007810 6.551900\n1.983555 3.873780 6.551900\n0.012748 0.007810 7.865612\nAl In Sb\n1 1 2\ndirect\n0.999611 0.999609 0.999608 Al\n0.500729 0.500728 0.500727 In\n0.120415 0.120414 0.120414 Sb\n0.629249 0.629248 0.629247 Sb\n",
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"formula_full": "Al1 In1 Sb2",
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{
"id": "jvasp-109794",
"created_at": "2022-09-04T14:38:15.477076Z",
"updated_at": "2022-09-04T14:38:15.477101Z",
"structure_string": "Al1 Ni4 As3\n1.0\n3.654294 0.000000 0.000000\n-1.827146 3.164712 0.000000\n0.000000 0.000000 9.931809\nAl Ni As\n1 4 3\ndirect\n0.666665 0.333333 -0.000000 Al\n0.000000 0.000000 0.125050 Ni\n0.000000 0.000000 0.626024 Ni\n0.000000 0.000000 0.373976 Ni\n0.000000 0.000000 0.874950 Ni\n0.666665 0.333333 0.500000 As\n0.333332 0.666666 0.239960 As\n0.333332 0.666666 0.760040 As\n",
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{
"id": "jvasp-109793",
"created_at": "2022-09-04T14:37:52.580235Z",
"updated_at": "2022-09-04T14:37:52.580270Z",
"structure_string": "Al1 V1 Fe2\n1.0\n2.855417 -0.000000 0.000000\n0.000000 2.855417 0.000000\n-0.000000 -0.000000 5.689797\nAl V Fe\n1 1 2\ndirect\n0.500001 0.500001 -0.000000 Al\n0.500001 0.500001 0.500000 V\n0.000000 0.000000 0.740003 Fe\n0.000000 0.000000 0.259997 Fe\n",
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},
{
"id": "jvasp-109792",
"created_at": "2022-09-04T14:38:27.915148Z",
"updated_at": "2022-09-04T14:38:27.915167Z",
"structure_string": "Ba2 Pr1 Sn1 O6\n1.0\n5.352850 -0.031368 3.031409\n1.752423 5.057964 3.031409\n-0.044340 -0.031368 6.151462\nBa Pr Sn O\n2 1 1 6\ndirect\n0.752472 0.752471 0.752473 Ba\n0.247528 0.247527 0.247528 Ba\n0.500000 0.499999 0.500000 Pr\n0.000000 0.000000 0.000000 Sn\n0.293058 0.176594 0.769245 O\n0.176594 0.769244 0.293059 O\n0.769245 0.293057 0.176595 O\n0.706942 0.823404 0.230756 O\n0.823406 0.230754 0.706942 O\n0.230755 0.706941 0.823406 O\n",
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{
"id": "jvasp-109791",
"created_at": "2022-09-04T14:38:27.288475Z",
"updated_at": "2022-09-04T14:38:27.288511Z",
"structure_string": "Al4 Si1\n1.0\n2.845442 -0.001802 11.202147\n1.398964 2.477790 11.202147\n-0.003089 -0.001802 11.557881\nAl Si\n4 1\ndirect\n0.602130 0.602133 0.602134 Al\n0.200988 0.200989 0.200989 Al\n0.799009 0.799013 0.799013 Al\n0.397866 0.397868 0.397869 Al\n0.000000 0.000000 0.000000 Si\n",
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