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{
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"results": [
{
"id": "jvasp-105380",
"created_at": "2022-09-04T14:36:59.951191Z",
"updated_at": "2022-09-04T14:36:59.951212Z",
"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-119477",
"created_at": "2022-09-04T14:38:33.859653Z",
"updated_at": "2022-09-04T14:38:33.859678Z",
"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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"spacegroup": 2
},
{
"id": "jvasp-112319",
"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",
"nsites": 13,
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"elements": [
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"Se"
],
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"density_atomic": 0.05086811686455901,
"volume": 255.56283191323325,
"volume_molar": 11.838733436967004,
"formula_full": "Ti4 Fe1 Se8",
"formula_reduced": "Ti4FeSe8",
"formula_anonymous": "AB4C8",
"energy_above_hull": 2.7422296743589745,
"spacegroup": 12
},
{
"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",
"nsites": 9,
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"elements": [
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"Fe",
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"chemical_system": "Fe-P-Ti",
"density": 5.586813276340682,
"density_atomic": 0.07644963883677697,
"volume": 117.72455876757455,
"volume_molar": 7.8772651534136235,
"formula_full": "Ti4 Fe2 P3",
"formula_reduced": "Ti4Fe2P3",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.975874537037037,
"spacegroup": 38
},
{
"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",
"nsites": 30,
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"volume": 351.63553587961184,
"volume_molar": 7.058662310950178,
"formula_full": "Ti4 Fe2 P4 O20",
"formula_reduced": "Ti2Fe(PO5)2",
"formula_anonymous": "AB2C2D10",
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"spacegroup": 14
},
{
"id": "jvasp-55791",
"created_at": "2022-09-04T14:38:15.418457Z",
"updated_at": "2022-09-04T14:38:15.418481Z",
"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",
"nsites": 20,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.975838230610703,
"density_atomic": 0.098758020996882,
"volume": 202.51519621511497,
"volume_molar": 6.097875088232208,
"formula_full": "Ti4 Fe4 O12",
"formula_reduced": "TiFeO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.6243188666666666,
"spacegroup": 62
},
{
"id": "jvasp-20767",
"created_at": "2022-09-04T14:37:36.082299Z",
"updated_at": "2022-09-04T14:37:36.082324Z",
"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",
"nsites": 12,
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"density": 7.192626167740782,
"density_atomic": 0.08144112868347318,
"volume": 147.34569859215563,
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"formula_full": "Ti4 Fe8",
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"spacegroup": 194
},
{
"id": "jvasp-18710",
"created_at": "2022-09-04T14:36:19.244201Z",
"updated_at": "2022-09-04T14:36:19.244225Z",
"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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"formula_full": "Ti4 Ga2",
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"energy_above_hull": 2.0036063305555567,
"spacegroup": 194
},
{
"id": "jvasp-16765",
"created_at": "2022-09-04T14:38:17.905908Z",
"updated_at": "2022-09-04T14:38:17.905928Z",
"structure_string": "Ti4 Ga2 C2\n1.0\n1.541832 -2.670531 0.000000\n1.541832 2.670531 0.000000\n-0.000000 -0.000000 13.358074\nTi Ga C\n4 2 2\ndirect\n0.333333 0.666666 0.085793 Ti\n0.666666 0.333333 0.585793 Ti\n0.666666 0.333333 0.914207 Ti\n0.333333 0.666666 0.414207 Ti\n0.333333 0.666666 0.750000 Ga\n0.666666 0.333333 0.250000 Ga\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
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],
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"formula_full": "Ti4 Ga2 C2",
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"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-35622",
"created_at": "2022-09-04T14:37:40.340332Z",
"updated_at": "2022-09-04T14:37:40.340363Z",
"structure_string": "Ti4 Ga2 N2\n1.0\n1.509891 -2.615208 0.000000\n1.509891 2.615208 -0.000000\n0.000000 -0.000000 13.250719\nTi Ga N\n4 2 2\ndirect\n0.666667 0.333332 0.412998 Ti\n0.333332 0.666667 0.587002 Ti\n0.333332 0.666667 0.912998 Ti\n0.666667 0.333332 0.087002 Ti\n0.666667 0.333332 0.750000 Ga\n0.333332 0.666667 0.250000 Ga\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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"volume": 104.64567229212611,
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"formula_full": "Ti4 Ga2 N2",
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"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-30879",
"created_at": "2022-09-04T14:38:19.072312Z",
"updated_at": "2022-09-04T14:38:19.072327Z",
"structure_string": "Ti4 Ga6\n1.0\n6.288704 -0.000000 0.000000\n0.000000 6.288704 0.000000\n0.000000 0.000000 3.984315\nTi Ga\n4 6\ndirect\n0.872086 0.696870 0.499999 Ti\n0.696870 0.127913 0.499999 Ti\n0.303129 0.872086 0.499999 Ti\n0.127913 0.303129 0.499999 Ti\n0.818710 0.395175 0.000000 Ga\n0.604825 0.818710 0.000000 Ga\n0.181289 0.604825 0.000000 Ga\n0.395175 0.181289 0.000000 Ga\n0.500000 0.500000 0.499999 Ga\n0.000000 0.000000 0.000000 Ga\n",
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"volume": 157.57088478684003,
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"formula_full": "Ti4 Ga6",
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"formula_anonymous": "A2B3",
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"spacegroup": 83
},
{
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"created_at": "2022-09-04T14:38:32.953772Z",
"updated_at": "2022-09-04T14:38:32.953788Z",
"structure_string": "Ti4 Ga8\n1.0\n3.876743 0.000000 -0.617051\n-0.098214 3.875499 -0.617051\n0.012063 0.012372 12.562496\nTi Ga\n4 8\ndirect\n0.200747 0.450747 0.901495 Ti\n0.049252 0.299252 0.598505 Ti\n0.950747 0.700748 0.401495 Ti\n0.799252 0.549253 0.098505 Ti\n0.463997 0.213997 0.427995 Ga\n0.536002 0.786002 0.572005 Ga\n0.286002 0.036002 0.072005 Ga\n0.713997 0.963997 0.927996 Ga\n0.125572 0.875572 0.751144 Ga\n0.375572 0.625572 0.251144 Ga\n0.874427 0.124428 0.248857 Ga\n0.624427 0.374427 0.748857 Ga\n",
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"volume": 188.80207241206284,
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"formula_full": "Ti4 Ga8",
"formula_reduced": "TiGa2",
"formula_anonymous": "AB2",
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"spacegroup": 141
}
]
}