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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=624",
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"results": [
{
"id": "jvasp-21849",
"created_at": "2022-09-04T14:37:36.203580Z",
"updated_at": "2022-09-04T14:37:36.203597Z",
"structure_string": "Ti10 Cu2 Sb4\n1.0\n4.817208 -0.000000 1.703855\n2.408604 7.404388 0.851927\n-0.060447 -0.000000 7.832526\nTi Cu Sb\n10 2 4\ndirect\n0.573717 0.712706 0.139860 Ti\n0.426282 0.287295 0.860141 Ti\n0.249999 0.500000 0.500001 Ti\n0.750000 0.500000 0.500001 Ti\n0.713576 0.860141 0.712707 Ti\n0.286423 0.139860 0.287295 Ti\n0.926282 0.860141 0.287296 Ti\n0.213576 0.712706 0.860142 Ti\n0.073717 0.139860 0.712706 Ti\n0.786423 0.287295 0.139860 Ti\n0.250000 0.000000 0.000000 Cu\n0.750000 0.000000 0.000000 Cu\n0.336016 0.827967 0.500001 Sb\n0.163983 0.500000 0.172034 Sb\n0.663983 0.172033 0.500001 Sb\n0.836016 0.500000 0.827968 Sb\n",
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{
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"structure_string": "Ti20 Cu8\n1.0\n2.900820 0.000000 0.000000\n0.000000 12.298405 0.000000\n0.000000 0.000000 12.432561\nTi Cu\n20 8\ndirect\n0.500000 0.620871 -0.009669 Ti\n-0.000000 0.610852 0.459941 Ti\n-0.000000 0.389148 0.540059 Ti\n-0.000000 0.110852 0.040059 Ti\n-0.000000 0.889148 0.959941 Ti\n-0.000000 0.803055 0.312581 Ti\n-0.000000 0.196946 0.687419 Ti\n-0.000000 0.696946 0.812581 Ti\n-0.000000 0.510360 0.149973 Ti\n-0.000000 0.489640 0.850027 Ti\n-0.000000 0.303055 0.187419 Ti\n-0.000000 0.989640 0.649973 Ti\n-0.000000 0.010360 0.350027 Ti\n0.500000 0.120871 0.509669 Ti\n0.500000 0.879129 0.490331 Ti\n0.500000 0.572481 0.648844 Ti\n0.500000 0.379129 0.009669 Ti\n0.500000 0.072480 0.851155 Ti\n0.500000 0.927520 0.148844 Ti\n0.500000 0.427520 0.351156 Ti\n0.500000 0.366689 0.725097 Cu\n-0.000000 0.759048 0.618333 Cu\n-0.000000 0.240952 0.381667 Cu\n-0.000000 0.259048 0.881667 Cu\n-0.000000 0.740953 0.118333 Cu\n0.500000 0.866689 0.774903 Cu\n0.500000 0.133312 0.225097 Cu\n0.500000 0.633312 0.274903 Cu\n",
"nsites": 28,
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"elements": [
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"formula_full": "Ti20 Cu8",
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"formula_anonymous": "A2B5",
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"spacegroup": 55
},
{
"id": "jvasp-101101",
"created_at": "2022-09-04T14:36:44.004639Z",
"updated_at": "2022-09-04T14:36:44.004667Z",
"structure_string": "Ti5 C1 N4\n1.0\n2.996521 0.001823 12.071129\n1.477403 2.606994 12.071129\n0.003127 0.001823 12.437496\nTi C N\n5 1 4\ndirect\n0.600557 0.600554 0.600558 Ti\n0.000000 0.000000 0.000000 Ti\n0.399445 0.399442 0.399445 Ti\n0.199918 0.199917 0.199918 Ti\n0.800084 0.800079 0.800085 Ti\n0.500001 0.499998 0.500001 C\n0.098953 0.098953 0.098953 N\n0.699833 0.699829 0.699834 N\n0.300169 0.300167 0.300169 N\n0.901049 0.901043 0.901050 N\n",
"nsites": 10,
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"density_atomic": 0.1030977103861562,
"volume": 96.99536451919872,
"volume_molar": 5.841197382021245,
"formula_full": "Ti5 C1 N4",
"formula_reduced": "Ti5CN4",
"formula_anonymous": "AB4C5",
"energy_above_hull": 5.313613466666667,
"spacegroup": 166
},
{
"id": "jvasp-11048",
"created_at": "2022-09-04T14:37:28.232872Z",
"updated_at": "2022-09-04T14:37:28.232898Z",
"structure_string": "Ti4 Zn1 S8\n1.0\n6.963072 0.039113 0.027656\n3.515408 6.088865 0.000000\n3.515408 2.029622 5.740638\nTi Zn S\n4 1 8\ndirect\n0.000000 0.499999 0.500000 Ti\n0.500000 0.499999 0.000000 Ti\n0.500000 0.499999 0.500001 Ti\n0.500000 -0.000001 0.500001 Ti\n0.500000 -0.000000 0.000000 Zn\n0.251190 0.252204 0.252205 S\n0.251190 0.252204 0.744402 S\n0.251190 0.744401 0.252205 S\n0.742099 0.252633 0.252634 S\n0.257902 0.747365 0.747367 S\n0.748811 0.747794 0.255599 S\n0.748811 0.255597 0.747796 S\n0.748811 0.747794 0.747796 S\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.053673976900828556,
"volume": 242.2030330269662,
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"formula_full": "Ti4 Zn1 S8",
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{
"id": "jvasp-30523",
"created_at": "2022-09-04T14:37:15.045987Z",
"updated_at": "2022-09-04T14:37:15.046001Z",
"structure_string": "Ti8 Zn2 O18\n1.0\n4.723199 -0.000000 -0.000000\n0.000000 8.351088 0.000000\n-0.000000 -0.000000 8.351088\nTi Zn O\n8 2 18\ndirect\n0.656256 0.536735 0.343262 Ti\n0.343746 0.843262 0.463266 Ti\n0.656256 0.343262 0.963266 Ti\n0.343746 0.036734 0.843262 Ti\n0.656256 0.963266 0.156738 Ti\n0.656256 0.156739 0.536735 Ti\n0.343746 0.463266 0.656738 Ti\n0.343746 0.656738 0.036734 Ti\n0.894356 0.750000 0.749999 Zn\n0.105645 0.250000 0.250000 Zn\n0.492498 0.855168 0.957921 O\n0.492498 0.542079 0.855168 O\n0.507501 0.457921 0.144832 O\n0.507501 0.355168 0.457921 O\n0.507501 0.144831 0.042080 O\n0.507501 0.042079 0.355168 O\n0.007456 0.183561 0.486973 O\n0.007456 0.013027 0.183561 O\n0.992545 0.513028 0.683561 O\n0.007456 0.316439 0.013027 O\n0.992545 0.816439 0.513027 O\n0.992545 0.986974 0.816439 O\n0.492498 0.644832 0.542079 O\n0.992545 0.683562 0.986974 O\n0.499999 0.250001 0.750000 O\n0.499999 0.750000 0.250000 O\n0.007456 0.486973 0.316439 O\n0.492498 0.957920 0.644832 O\n",
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"density": 4.041680867848629,
"density_atomic": 0.0850032767156179,
"volume": 329.399066505109,
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"formula_full": "Ti8 Zn2 O18",
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"formula_anonymous": "AB4C9",
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"spacegroup": 85
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{
"id": "jvasp-110146",
"created_at": "2022-09-04T14:38:45.252336Z",
"updated_at": "2022-09-04T14:38:45.252363Z",
"structure_string": "Ti4 W1 C5\n1.0\n3.043740 -0.000455 12.332805\n1.498992 2.649033 12.332805\n-0.000780 -0.000455 12.702851\nTi W C\n4 1 5\ndirect\n0.099133 0.099134 0.099133 Ti\n0.699636 0.699639 0.699637 Ti\n0.300362 0.300363 0.300363 Ti\n0.900865 0.900869 0.900866 Ti\n0.499999 0.500001 0.500000 W\n0.600045 0.600048 0.600046 C\n0.399953 0.399955 0.399953 C\n0.000000 0.000000 0.000000 C\n0.200182 0.200183 0.200183 C\n0.799816 0.799819 0.799817 C\n",
"nsites": 10,
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"elements": [
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"W",
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],
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"density": 7.055397220683933,
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"volume": 102.4654964463498,
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"formula_full": "Ti4 W1 C5",
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"formula_anonymous": "AB4C5",
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"spacegroup": 166
},
{
"id": "jvasp-109355",
"created_at": "2022-09-04T14:38:19.137269Z",
"updated_at": "2022-09-04T14:38:19.137295Z",
"structure_string": "Ti4 V1\n1.0\n11.463961 -0.022498 1.886033\n11.169903 2.545830 0.885217\n0.007697 -0.067229 2.771251\nTi V\n4 1\ndirect\n0.408464 0.408463 0.591536 Ti\n0.801372 0.801371 0.198628 Ti\n0.198629 0.198628 0.801371 Ti\n0.591537 0.591536 0.408463 Ti\n0.000000 0.000000 0.000000 V\n",
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"spacegroup": 69
},
{
"id": "jvasp-98990",
"created_at": "2022-09-04T14:35:56.248150Z",
"updated_at": "2022-09-04T14:35:56.248176Z",
"structure_string": "Ti8 Si14 Ni8\n1.0\n4.797573 -0.000007 1.336673\n2.398778 8.930420 0.668319\n0.001911 -0.000018 9.271093\nTi Si Ni\n8 14 8\ndirect\n0.310245 0.189756 0.189756 Ti\n0.500000 0.810242 0.189758 Ti\n0.865959 0.268086 -0.000001 Ti\n0.134041 0.731914 0.000001 Ti\n0.865959 -0.000001 0.268086 Ti\n0.689755 0.810244 0.810244 Ti\n0.500000 0.189757 0.810242 Ti\n0.134041 0.000001 0.731913 Ti\n0.714072 0.285935 0.285935 Si\n0.906413 0.593579 0.593580 Si\n0.500000 0.406420 0.593580 Si\n0.750857 -0.000000 -0.000000 Si\n0.093587 0.406420 0.406420 Si\n0.285928 0.714065 0.714065 Si\n0.500000 0.593580 0.406420 Si\n0.296222 0.407559 -0.000002 Si\n0.703778 0.592441 0.000001 Si\n0.703778 0.000001 0.592440 Si\n0.000000 0.285938 0.714062 Si\n0.000000 0.714062 0.285938 Si\n0.249143 -0.000000 -0.000000 Si\n0.296222 -0.000002 0.407559 Si\n0.398709 0.499992 0.202642 Ni\n0.101292 0.797358 0.500005 Ni\n0.398709 0.202642 0.499992 Ni\n0.601291 0.500007 0.797358 Ni\n0.101292 0.500005 0.797358 Ni\n0.898708 0.202641 0.499994 Ni\n0.601291 0.797358 0.500007 Ni\n0.898708 0.499994 0.202642 Ni\n",
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"formula_anonymous": "A4B4C7",
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"spacegroup": 139
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{
"id": "jvasp-98251",
"created_at": "2022-09-04T14:35:42.091519Z",
"updated_at": "2022-09-04T14:35:42.091546Z",
"structure_string": "Ti8 S16 Cl12 O2\n1.0\n8.686912 -0.000000 2.835099\n4.343457 8.054018 1.417549\n-0.072145 0.000000 12.670986\nTi S Cl O\n8 16 12 2\ndirect\n0.863564 0.377838 0.856737 Ti\n0.212191 0.937955 0.211279 Ti\n0.150146 0.062045 0.711279 Ti\n0.136435 0.622162 0.143264 Ti\n0.241403 0.622162 0.356736 Ti\n0.849854 0.937955 0.288721 Ti\n0.787808 0.062045 0.788722 Ti\n0.758596 0.377838 0.643264 Ti\n0.470282 0.691017 0.264331 S\n0.161298 0.308984 0.764331 S\n0.287190 0.863275 0.386145 S\n0.595365 0.577864 0.792462 S\n0.173230 0.422136 0.292462 S\n0.082474 0.859845 0.828427 S\n0.404634 0.422136 0.207538 S\n0.838701 0.691017 0.235669 S\n0.942319 0.140155 0.328427 S\n0.826770 0.577864 0.707538 S\n0.849536 0.863275 0.113856 S\n0.057680 0.859845 0.671574 S\n0.529718 0.308984 0.735670 S\n0.917525 0.140155 0.171574 S\n0.150464 0.136726 0.886145 S\n0.712810 0.136726 0.613856 S\n0.295849 0.782884 0.034431 Cl\n0.565519 0.077589 0.370087 Cl\n0.791694 0.525946 0.005699 Cl\n0.356892 0.077589 0.129913 Cl\n0.078733 0.217116 0.534431 Cl\n0.434480 0.922411 0.629913 Cl\n0.682360 0.525946 0.494301 Cl\n0.643108 0.922411 0.870088 Cl\n0.208306 0.474055 -0.005699 Cl\n0.921266 0.782884 0.465570 Cl\n0.704150 0.217116 0.965570 Cl\n0.317640 0.474055 0.505699 Cl\n0.109700 0.780600 0.250000 O\n0.890299 0.219401 0.750000 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 2.53037004465085,
"density_atomic": 0.04278474018262267,
"volume": 888.1671324355494,
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"formula_full": "Ti8 S16 Cl12 O2",
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"spacegroup": 15
},
{
"id": "jvasp-101686",
"created_at": "2022-09-04T14:36:47.528320Z",
"updated_at": "2022-09-04T14:36:47.528330Z",
"structure_string": "Ti4 Ru1\n1.0\n11.113574 0.003137 1.976092\n10.810750 2.574851 0.848316\n0.000422 -0.003585 2.824408\nTi Ru\n4 1\ndirect\n0.409569 0.409572 0.590431 Ti\n0.803240 0.803242 0.196760 Ti\n0.196757 0.196760 0.803243 Ti\n0.590428 0.590431 0.409572 Ti\n0.000000 0.000000 0.000000 Ru\n",
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"elements": [
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"volume": 80.6819674580242,
"volume_molar": 9.717563296519224,
"formula_full": "Ti4 Ru1",
"formula_reduced": "Ti4Ru",
"formula_anonymous": "AB4",
"energy_above_hull": 4.194326766666666,
"spacegroup": 69
},
{
"id": "jvasp-107515",
"created_at": "2022-09-04T14:36:51.570677Z",
"updated_at": "2022-09-04T14:36:51.570707Z",
"structure_string": "Ti4 Pd1\n1.0\n2.873045 -0.193579 -8.314472\n-0.264233 2.867410 -8.314472\n0.188871 0.193579 8.794837\nTi Pd\n4 1\ndirect\n0.403401 0.403402 -0.000000 Ti\n0.803209 0.803209 -0.000000 Ti\n0.196791 0.196791 -0.000000 Ti\n0.596598 0.596598 -0.000000 Ti\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 5,
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"volume": 81.86008692466407,
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"formula_full": "Ti4 Pd1",
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},
{
"id": "jvasp-120411",
"created_at": "2022-09-04T14:38:54.254287Z",
"updated_at": "2022-09-04T14:38:54.254315Z",
"structure_string": "Ti4 Pb2 O9 F2\n1.0\n5.744325 -0.009881 5.090161\n4.465998 3.612787 5.090161\n-0.004116 -0.001452 10.330647\nTi Pb O F\n4 2 9 2\ndirect\n0.660764 0.660767 0.774131 Ti\n0.339234 0.339235 0.225869 Ti\n0.621001 0.621003 0.453223 Ti\n0.378997 0.378999 0.546777 Ti\n0.082523 0.082523 0.159089 Pb\n0.917475 0.917478 0.840911 Pb\n0.379434 0.379435 0.353187 O\n0.620564 0.620567 0.646813 O\n0.561954 0.561956 0.335916 O\n0.438043 0.438046 0.664085 O\n0.852503 0.852506 0.569612 O\n0.147495 0.147496 0.430388 O\n0.802590 0.802593 0.240849 O\n0.197407 0.197409 0.759152 O\n0.499999 0.500001 -0.000000 O\n0.713993 0.713996 0.936564 F\n0.286005 0.286006 0.063436 F\n",
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],
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"volume": 214.9333746501257,
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"formula_full": "Ti4 Pb2 O9 F2",
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"formula_anonymous": "A2B2C4D9",
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}
]
}