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{
"id": "jvasp-71730",
"created_at": "2022-09-04T14:35:42.499499Z",
"updated_at": "2022-09-04T14:35:42.499528Z",
"structure_string": "Be1 Fe2 Te1\n1.0\n-1.839885 1.839885 3.899598\n1.839885 -1.839885 3.899598\n1.839885 1.839885 -3.899598\nBe Fe Te\n1 2 1\ndirect\n0.749999 0.250000 0.499999 Be\n0.000000 0.000000 0.000000 Fe\n0.250000 0.749999 0.499999 Fe\n0.500000 0.500000 0.000000 Te\n",
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{
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"created_at": "2022-09-04T14:35:48.152444Z",
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"structure_string": "Ni3 Hg1\n1.0\n3.751610 -0.000000 -0.000000\n-0.000000 3.751610 -0.000000\n-0.000000 -0.000000 3.751610\nNi Hg\n3 1\ndirect\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "jvasp-103109",
"created_at": "2022-09-04T14:36:33.637474Z",
"updated_at": "2022-09-04T14:36:33.637499Z",
"structure_string": "Cr1 Ir1\n1.0\n2.689563 0.000000 0.000000\n-1.344781 2.329231 -0.000000\n0.000000 -0.000000 4.214318\nCr Ir\n1 1\ndirect\n0.666666 0.333333 0.000000 Cr\n0.333333 0.666667 0.500000 Ir\n",
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"formula_full": "Cr1 Ir1",
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{
"id": "jvasp-51065",
"created_at": "2022-09-04T14:38:19.031267Z",
"updated_at": "2022-09-04T14:38:19.031276Z",
"structure_string": "Ti12 Al8 Ni4 O4\n1.0\n6.976149 0.000000 4.027682\n2.325384 6.577176 4.027682\n0.000000 0.000000 8.055362\nTi Al Ni O\n12 8 4 4\ndirect\n0.809299 0.440701 0.440701 Ti\n0.559299 0.559299 0.190701 Ti\n0.190701 0.190701 0.559299 Ti\n0.559299 0.190701 0.190701 Ti\n0.559299 0.190701 0.559298 Ti\n0.190701 0.559299 0.190701 Ti\n0.440701 0.809299 0.440701 Ti\n0.440701 0.440701 0.809298 Ti\n0.809298 0.809299 0.440701 Ti\n0.809299 0.440701 0.809298 Ti\n0.190701 0.559299 0.559299 Ti\n0.440701 0.809299 0.809298 Ti\n0.791776 0.791777 0.791776 Al\n0.208224 0.208224 0.875328 Al\n0.208223 0.875329 0.208223 Al\n0.875328 0.208224 0.208223 Al\n0.791776 0.791777 0.124671 Al\n0.124671 0.791777 0.791776 Al\n0.208224 0.208224 0.208223 Al\n0.791776 0.124672 0.791776 Al\n0.500000 -0.000000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n-0.000000 -0.000000 0.500000 Ni\n-0.000000 0.500000 -0.000000 Ni\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 4.8926897135190615,
"density_atomic": 0.0757561260678366,
"volume": 369.60707276566797,
"volume_molar": 7.949377921737198,
"formula_full": "Ti12 Al8 Ni4 O4",
"formula_reduced": "Ti3Al2NiO",
"formula_anonymous": "ABC2D3",
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"spacegroup": 227
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{
"id": "jvasp-36167",
"created_at": "2022-09-04T14:37:31.520672Z",
"updated_at": "2022-09-04T14:37:31.520692Z",
"structure_string": "Cr1 Fe2 Sb1\n1.0\n2.977608 2.977608 -0.000000\n2.977608 0.000000 -2.977608\n-0.000000 2.977608 -2.977608\nCr Fe Sb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.750001 0.750001 0.750001 Fe\n0.250000 0.250000 0.250000 Fe\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 4,
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"elements": [
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"density": 8.977194767310623,
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"volume": 52.79983477517988,
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"formula_full": "Cr1 Fe2 Sb1",
"formula_reduced": "CrFe2Sb",
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"spacegroup": 225
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{
"id": "jvasp-80128",
"created_at": "2022-09-04T14:37:09.511252Z",
"updated_at": "2022-09-04T14:37:09.511279Z",
"structure_string": "Be1 Fe1 Pt2\n1.0\n-10.244341 2.044178 -2.063437\n-7.220233 0.412266 0.694391\n-6.222165 3.578470 -1.124245\nBe Fe Pt\n1 1 2\ndirect\n1.000009 0.999988 0.999991 Be\n0.499996 0.000003 1.000004 Fe\n0.701342 0.032437 0.032441 Pt\n0.298647 0.967571 0.967570 Pt\n",
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"elements": [
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"Fe",
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],
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"density": 14.310567888505103,
"density_atomic": 0.07575866797622272,
"volume": 52.79923877826657,
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"formula_full": "Be1 Fe1 Pt2",
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{
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"created_at": "2022-09-04T14:38:50.461696Z",
"updated_at": "2022-09-04T14:38:50.461722Z",
"structure_string": "O1 F3\n1.0\n4.377273 0.521537 0.785177\n-0.691184 -3.999768 0.060208\n0.113550 0.847653 -3.097877\nO F\n1 3\ndirect\n0.471790 -0.026758 0.520756 O\n0.753396 0.963575 0.352372 F\n0.116408 0.698904 -0.000547 F\n0.467204 0.333034 0.619586 F\n",
"nsites": 4,
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"elements": [
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"volume": 52.797904007862,
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"formula_full": "O1 F3",
"formula_reduced": "OF3",
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"spacegroup": 1
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{
"id": "jvasp-100015",
"created_at": "2022-09-04T14:36:36.865085Z",
"updated_at": "2022-09-04T14:36:36.865111Z",
"structure_string": "Cr1 Fe3 As2\n1.0\n3.649050 -0.000000 0.000000\n0.000000 3.649050 -0.000000\n0.000000 -0.000000 5.947552\nCr Fe As\n1 3 2\ndirect\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.311805 Fe\n0.000000 0.500000 0.688195 Fe\n0.500000 0.000000 0.718269 As\n0.000000 0.500000 0.281730 As\n",
"nsites": 6,
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"elements": [
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"volume": 79.19502061454568,
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"formula_full": "Cr1 Fe3 As2",
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"formula_anonymous": "AB2C3",
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"spacegroup": 115
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{
"id": "jvasp-119518",
"created_at": "2022-09-04T14:38:53.051840Z",
"updated_at": "2022-09-04T14:38:53.051868Z",
"structure_string": "Ca4 Al2 Ag2 O10\n1.0\n5.045724 0.036456 -1.732622\n-0.687724 5.546235 -1.881843\n0.079745 -0.226097 8.541183\nCa Al Ag O\n4 2 2 10\ndirect\n0.127735 0.663832 0.235766 Ca\n0.403884 0.931224 0.764967 Ca\n0.903815 0.338518 0.764959 Ca\n0.627843 0.076702 0.235804 Ca\n0.282239 0.333321 0.500059 Al\n0.782211 0.671463 0.499977 Al\n0.505748 0.503369 0.000260 Ag\n0.005782 0.001676 0.000264 Ag\n0.208060 0.322426 0.031791 O\n0.311251 0.801034 0.970143 O\n0.794796 0.926395 0.686941 O\n0.111606 0.077613 0.312184 O\n0.614301 0.403494 0.499844 O\n0.611633 0.739039 0.311959 O\n0.114303 0.601081 0.499862 O\n0.708158 0.214215 0.031810 O\n0.295053 0.265576 0.687184 O\n0.811240 0.673903 0.970105 O\n",
"nsites": 18,
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"O"
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"formula_full": "Ca4 Al2 Ag2 O10",
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"formula_anonymous": "ABC2D5",
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"spacegroup": 9
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{
"id": "jvasp-9521",
"created_at": "2022-09-04T14:37:19.311930Z",
"updated_at": "2022-09-04T14:37:19.311958Z",
"structure_string": "Ca2 Cr2 F8\n1.0\n-5.461996 0.001524 -0.000870\n-0.001603 -5.461992 -0.003195\n2.730863 2.726823 5.311070\nCa Cr F\n2 2 8\ndirect\n0.250822 0.250131 0.500857 Ca\n0.750819 0.750137 0.500865 Ca\n0.500850 0.000149 0.000884 Cr\n0.000788 0.500137 0.000834 Cr\n0.448165 0.313402 0.261441 F\n0.187597 0.052762 0.740270 F\n0.553541 0.686880 0.740351 F\n0.053450 0.552757 0.740231 F\n0.814091 0.947521 0.261493 F\n0.314040 0.813374 0.261394 F\n0.948117 0.447459 0.261406 F\n0.687579 0.186863 0.740282 F\n",
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"volume": 158.38660192020862,
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"formula_full": "Ca2 Cr2 F8",
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{
"id": "jvasp-2832",
"created_at": "2022-09-04T14:36:58.474322Z",
"updated_at": "2022-09-04T14:36:58.474350Z",
"structure_string": "Pd1 Pt1 F6\n1.0\n4.509842 0.006694 3.339407\n1.686206 4.182755 3.339407\n0.009900 0.006694 5.611615\nPd Pt F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Pd\n0.500001 0.499999 0.500000 Pt\n0.094033 0.434658 0.731641 F\n0.434660 0.731640 0.094033 F\n0.268360 0.905966 0.565341 F\n0.565342 0.268357 0.905968 F\n0.905969 0.565340 0.268359 F\n0.731642 0.094031 0.434659 F\n",
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{
"id": "jvasp-23940",
"created_at": "2022-09-04T14:37:41.156495Z",
"updated_at": "2022-09-04T14:37:41.156528Z",
"structure_string": "K3 B6 Br1 O10\n1.0\n6.441568 -0.014474 -1.289183\n-1.569999 6.247328 -1.289183\n-0.011313 -0.014474 6.569297\nK B Br O\n3 6 1 10\ndirect\n0.071371 0.530248 0.071371 K\n0.071371 0.071371 0.530248 K\n0.530248 0.071371 0.071371 K\n0.641755 0.641755 0.380419 B\n0.641755 0.380419 0.641755 B\n0.380418 0.641755 0.641755 B\n0.519143 0.970539 0.519143 B\n0.519143 0.519143 0.970539 B\n0.970539 0.519143 0.519143 B\n0.003349 0.003349 0.003349 Br\n0.866585 0.633864 0.399491 O\n0.399491 0.866585 0.633864 O\n0.633864 0.399491 0.866585 O\n0.633864 0.866585 0.399491 O\n0.399491 0.633864 0.866585 O\n0.866585 0.399491 0.633864 O\n0.562568 0.562568 0.562568 O\n0.175461 0.507305 0.507305 O\n0.507305 0.175461 0.507305 O\n0.507304 0.507305 0.175461 O\n",
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