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{
"id": "jvasp-18710",
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"structure_string": "Ti4 Ga2\n1.0\n2.260576 -3.915433 -0.000000\n2.260576 3.915433 0.000000\n-0.000000 0.000000 5.421285\nTi Ga\n4 2\ndirect\n0.666668 0.333334 0.250000 Ti\n0.333334 0.666668 0.750001 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.666668 0.333334 0.750001 Ga\n0.333334 0.666668 0.250000 Ga\n",
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{
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"structure_string": "Ti4 Fe8\n1.0\n2.348367 -4.067489 -0.000000\n2.348367 4.067489 0.000000\n-0.000000 0.000000 7.712854\nTi Fe\n4 8\ndirect\n0.333334 0.666668 0.435084 Ti\n0.666668 0.333334 0.935084 Ti\n0.666668 0.333334 0.564916 Ti\n0.333334 0.666668 0.064916 Ti\n0.658602 0.829302 0.750000 Fe\n0.341399 0.170700 0.250000 Fe\n0.829301 0.170700 0.250000 Fe\n0.170700 0.341399 0.750000 Fe\n0.170700 0.829301 0.750000 Fe\n0.829302 0.658602 0.250000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n",
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{
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"structure_string": "Ti4 Fe4 O12\n1.0\n5.154850 0.000000 0.000000\n0.000000 5.242775 0.000000\n0.000000 0.000000 7.493425\nTi Fe O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.991560 0.955743 0.750000 Fe\n0.491560 0.544255 0.250000 Fe\n0.508440 0.455744 0.750000 Fe\n0.008440 0.044256 0.250000 Fe\n0.169206 0.175971 0.936784 O\n0.669206 0.324029 0.063215 O\n0.330794 0.675970 0.563215 O\n0.381963 0.928462 0.250000 O\n0.618037 0.071537 0.750000 O\n0.169206 0.175971 0.563215 O\n0.330794 0.675970 0.936784 O\n0.830794 0.824028 0.063215 O\n0.881963 0.571536 0.750000 O\n0.830794 0.824028 0.436785 O\n0.118037 0.428463 0.250000 O\n0.669206 0.324029 0.436785 O\n",
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"formula_full": "Ti4 Fe4 O12",
"formula_reduced": "TiFeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
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{
"id": "jvasp-98267",
"created_at": "2022-09-04T14:35:57.224855Z",
"updated_at": "2022-09-04T14:35:57.224872Z",
"structure_string": "Ti4 Fe2 P4 O20\n1.0\n6.404351 0.000000 -3.746255\n0.000000 7.385530 0.000000\n-0.062486 0.000000 7.470781\nTi Fe P O\n4 2 4 20\ndirect\n0.977573 0.273298 0.717060 Ti\n0.022426 0.726701 0.282940 Ti\n0.477574 0.226701 0.217060 Ti\n0.522425 0.773298 0.782940 Ti\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.748156 0.373425 -0.000840 P\n0.248156 0.126575 0.499159 P\n0.251844 0.626575 0.000841 P\n0.751844 0.873425 0.500841 P\n0.909324 -0.001564 0.680927 O\n0.845834 0.244763 0.908673 O\n0.920415 0.488551 0.175586 O\n0.590675 0.498436 0.819073 O\n0.272144 0.661831 0.496731 O\n0.579585 0.988551 0.324415 O\n0.864829 0.757373 0.418448 O\n0.227856 0.161831 0.003269 O\n0.345834 0.255237 0.408673 O\n0.409324 0.501564 0.180927 O\n0.079584 0.511449 0.824415 O\n0.772144 0.838169 0.996731 O\n0.654165 0.744763 0.591327 O\n0.090676 0.001564 0.319073 O\n0.135171 0.242627 0.581552 O\n0.727855 0.338169 0.503269 O\n0.635171 0.257373 0.081553 O\n0.364828 0.742627 0.918448 O\n0.154166 0.755237 0.091327 O\n0.420415 0.011449 0.675585 O\n",
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{
"id": "jvasp-109138",
"created_at": "2022-09-04T14:38:19.142119Z",
"updated_at": "2022-09-04T14:38:19.142152Z",
"structure_string": "Ti4 Fe2 P3\n1.0\n6.196680 0.007563 0.000000\n-2.907828 5.472059 0.000000\n-0.000000 0.000000 3.469570\nTi Fe P\n4 2 3\ndirect\n0.409994 0.409994 0.500000 Ti\n0.576984 0.990742 0.500000 Ti\n0.990741 0.576984 0.500000 Ti\n0.759028 0.759028 -0.000000 Ti\n0.251436 0.003456 -0.000000 Fe\n0.003457 0.251436 -0.000000 Fe\n0.320068 0.662905 -0.000000 P\n0.662905 0.320068 -0.000000 P\n0.025285 0.025285 0.500000 P\n",
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{
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"created_at": "2022-09-04T14:38:26.368992Z",
"updated_at": "2022-09-04T14:38:26.369017Z",
"structure_string": "Ti4 Fe1 Se8\n1.0\n5.505298 -0.074893 4.062333\n0.971844 5.419357 4.062333\n-0.086413 -0.071302 8.436584\nTi Fe Se\n4 1 8\ndirect\n0.735821 0.264180 0.499999 Ti\n0.264179 0.735821 0.499999 Ti\n0.743632 0.743633 0.008112 Ti\n0.256368 0.256368 0.991886 Ti\n0.000000 0.000000 0.000000 Fe\n0.447964 0.447964 0.332104 Se\n0.552036 0.552037 0.667895 Se\n0.553577 0.048118 0.167868 Se\n0.446422 0.951883 0.832130 Se\n0.951883 0.446424 0.832130 Se\n0.048117 0.553578 0.167868 Se\n0.958663 0.958664 0.329013 Se\n0.041337 0.041337 0.670985 Se\n",
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{
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"created_at": "2022-09-04T14:38:33.859653Z",
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"structure_string": "Ti4 Fe1 Co1 S8\n1.0\n5.826678 0.022755 0.001008\n-2.877072 5.527915 -1.690685\n-0.000417 -0.001883 6.762962\nTi Fe Co S\n4 1 1 8\ndirect\n0.734250 0.987059 0.372676 Ti\n0.265750 0.012942 0.627324 Ti\n0.733444 0.985961 0.870172 Ti\n0.266556 0.014039 0.129828 Ti\n-0.000000 0.500000 0.000000 Fe\n-0.000000 0.500000 0.500000 Co\n0.958803 0.738506 0.307249 S\n0.442366 0.726034 0.056611 S\n0.959255 0.737297 0.811664 S\n0.443973 0.727160 0.556548 S\n0.040745 0.262703 0.188337 S\n0.557635 0.273966 0.943390 S\n0.041197 0.261495 0.692751 S\n0.556028 0.272840 0.443453 S\n",
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{
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"created_at": "2022-09-04T14:36:59.951191Z",
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"structure_string": "Ti4 Fe1\n1.0\n8.799829 -0.111268 1.703630\n8.432113 2.781658 1.214678\n-0.060050 0.472430 2.918307\nTi Fe\n4 1\ndirect\n0.416090 0.416090 0.583911 Ti\n0.807242 0.807242 0.192759 Ti\n0.192758 0.192758 0.807243 Ti\n0.583910 0.583910 0.416091 Ti\n0.000000 0.000000 0.000000 Fe\n",
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{
"id": "jvasp-54612",
"created_at": "2022-09-04T14:38:34.577594Z",
"updated_at": "2022-09-04T14:38:34.577608Z",
"structure_string": "Ti4 Cu6\n1.0\n3.155955 0.000000 -0.000000\n0.000000 3.155955 -0.000000\n-0.000000 0.000000 13.944304\nTi Cu\n4 6\ndirect\n0.500001 0.500001 0.559873 Ti\n0.500001 0.500001 0.146028 Ti\n0.000000 0.000000 0.440129 Ti\n0.000000 0.000000 0.853972 Ti\n0.500001 0.500001 0.954757 Cu\n0.500001 0.500001 0.755121 Cu\n0.500001 0.500001 0.337393 Cu\n0.000000 0.000000 0.244877 Cu\n0.000000 0.000000 0.045243 Cu\n0.000000 0.000000 0.662606 Cu\n",
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{
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"structure_string": "Ti4 Cu4 Si4\n1.0\n3.754412 -0.000000 0.000000\n0.000000 6.229791 0.000000\n0.000000 0.000000 7.179606\nTi Cu Si\n4 4 4\ndirect\n0.750000 0.480281 0.318039 Ti\n0.250000 0.019719 0.818039 Ti\n0.750000 0.980281 0.181961 Ti\n0.250000 0.519719 0.681962 Ti\n0.250000 0.654299 0.067918 Cu\n0.250000 0.154299 0.432082 Cu\n0.750000 0.845701 0.567919 Cu\n0.750000 0.345701 0.932082 Cu\n0.250000 0.266212 0.117383 Si\n0.250000 0.766212 0.382617 Si\n0.750000 0.733788 0.882617 Si\n0.750000 0.233788 0.617384 Si\n",
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{
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"structure_string": "Ti4 Cu3 O12\n1.0\n6.022723 -0.000000 -2.129354\n-3.011362 5.215832 -2.129354\n0.000000 -0.000000 6.388063\nTi Cu O\n4 3 12\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000001 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.684677 0.507441 0.822763 O\n0.177237 0.315323 0.492559 O\n0.507441 0.822763 0.684677 O\n0.684677 0.861914 0.177238 O\n0.138086 0.822763 0.315323 O\n0.822763 0.684677 0.507442 O\n0.315323 0.492559 0.177237 O\n0.861914 0.177237 0.684677 O\n0.177237 0.684677 0.861914 O\n0.822763 0.315323 0.138087 O\n0.492559 0.177237 0.315323 O\n0.315323 0.138086 0.822763 O\n",
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{
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"created_at": "2022-09-04T14:38:30.821334Z",
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"structure_string": "Ti4 Cu2 S8\n1.0\n6.135424 -0.000000 3.542288\n2.045141 5.784533 3.542288\n-0.000000 -0.000000 7.084577\nTi Cu S\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000001 Ti\n0.500000 0.500000 0.500001 Ti\n0.875000 0.875000 0.875001 Cu\n0.125000 0.125000 0.125000 Cu\n0.744954 0.744954 0.744956 S\n0.255045 0.255045 0.734866 S\n0.255045 0.734865 0.255046 S\n0.734865 0.255045 0.255046 S\n0.744954 0.265135 0.744956 S\n0.265135 0.744954 0.744956 S\n0.255045 0.255045 0.255046 S\n0.744954 0.744954 0.265136 S\n",
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]
}