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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=chemical_system&page=901",
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"results": [
{
"id": "jvasp-43400",
"created_at": "2022-09-04T14:38:10.483001Z",
"updated_at": "2022-09-04T14:38:10.483026Z",
"structure_string": "Ba2 Ti6 N2 O11\n1.0\n0.000000 3.945926 0.000000\n-7.606817 1.972964 -0.046175\n-1.457953 -0.000000 9.120372\nBa Ti N O\n2 6 2 11\ndirect\n0.545789 0.908420 0.764980 Ba\n0.454211 0.091580 0.235020 Ba\n0.121789 0.756420 0.087487 Ti\n0.172151 0.655697 0.441575 Ti\n0.242663 0.514672 0.757378 Ti\n0.757337 0.485328 0.242621 Ti\n0.827849 0.344303 0.558424 Ti\n0.878211 0.243580 0.912513 Ti\n0.703276 0.593448 0.420831 N\n0.296724 0.406552 0.579169 N\n0.873343 0.253314 0.382618 O\n0.837398 0.325206 0.090474 O\n0.362330 0.275341 0.890603 O\n0.243075 0.513851 0.230334 O\n0.074840 0.850318 0.288370 O\n0.637670 0.724659 0.109396 O\n0.162602 0.674795 0.909526 O\n0.126657 0.746686 0.617381 O\n0.925160 0.149682 0.711629 O\n0.756925 0.486149 0.769665 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Ba2 Ti6 N2 O11",
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{
"id": "jvasp-43498",
"created_at": "2022-09-04T14:36:35.440981Z",
"updated_at": "2022-09-04T14:36:35.440997Z",
"structure_string": "Ba2 Ti6 N2 O11\n1.0\n3.904715 -0.001929 0.000543\n-1.948722 7.728349 -0.006629\n-0.001671 -1.266554 9.168893\nBa Ti N O\n2 6 2 11\ndirect\n0.547833 0.095852 0.773563 Ba\n0.448262 0.896776 0.235643 Ba\n0.113998 0.228240 0.094341 Ti\n0.170665 0.341574 0.439498 Ti\n0.239079 0.478315 0.771718 Ti\n0.750742 0.501735 0.220818 Ti\n0.831653 0.663516 0.559299 Ti\n0.883356 0.766877 0.911590 Ti\n0.639422 0.279093 0.111313 N\n0.997546 0.995281 0.000140 N\n0.831572 0.663343 0.088535 O\n0.358155 0.716471 0.882839 O\n0.298013 0.596233 0.571152 O\n0.243970 0.488179 0.251365 O\n0.074096 0.148447 0.302929 O\n0.702441 0.405124 0.428854 O\n0.167274 0.334749 0.908534 O\n0.130871 0.261920 0.617003 O\n0.875276 0.750806 0.390575 O\n0.755765 0.511710 0.753634 O\n0.925200 0.850586 0.704285 O\n",
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"elements": [
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],
"chemical_system": "Ba-N-O-Ti",
"density": 4.597381630456027,
"density_atomic": 0.07591538140093194,
"volume": 276.62378311837347,
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"formula_full": "Ba2 Ti6 N2 O11",
"formula_reduced": "Ba2Ti6N2O11",
"formula_anonymous": "A2B2C6D11",
"energy_above_hull": 3.436228901904762,
"spacegroup": 8
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{
"id": "jvasp-36498",
"created_at": "2022-09-04T14:37:27.851544Z",
"updated_at": "2022-09-04T14:37:27.851564Z",
"structure_string": "Ba3 P1 N1\n1.0\n6.013935 -0.000000 -0.000000\n-0.000000 6.013935 -0.000000\n-0.000000 0.000000 6.013935\nBa P N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
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"elements": [
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"density": 3.4886104968509635,
"density_atomic": 0.02298760970362777,
"volume": 217.50847802200718,
"volume_molar": 26.197333422837872,
"formula_full": "Ba3 P1 N1",
"formula_reduced": "Ba3PN",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.626625332,
"spacegroup": 221
},
{
"id": "jvasp-36452",
"created_at": "2022-09-04T14:37:13.392623Z",
"updated_at": "2022-09-04T14:37:13.392644Z",
"structure_string": "Ba3 P1 N1\n1.0\n5.414496 0.000000 0.000000\n-0.000000 5.414496 0.000000\n-0.000000 -0.000000 5.414496\nBa P N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 N\n",
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"volume": 158.7355172971619,
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"formula_full": "Ba3 P1 N1",
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"spacegroup": 221
},
{
"id": "jvasp-99519",
"created_at": "2022-09-04T14:36:02.022732Z",
"updated_at": "2022-09-04T14:36:02.022762Z",
"structure_string": "Ba2 Pd1 N2\n1.0\n3.941644 -0.000000 -1.171046\n-0.347649 3.926718 -1.170157\n0.021306 0.021453 7.290862\nBa Pd N\n2 1 2\ndirect\n0.853426 0.853427 0.206852 Ba\n0.146574 0.146573 0.793147 Ba\n0.500000 0.500000 0.499999 Pd\n0.355730 0.355730 0.211460 N\n0.644270 0.644270 0.788538 N\n",
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"elements": [
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"volume": 113.05160818837699,
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"formula_full": "Ba2 Pd1 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-16064",
"created_at": "2022-09-04T14:36:40.998215Z",
"updated_at": "2022-09-04T14:36:40.998247Z",
"structure_string": "Ba1 Np1 O3\n1.0\n4.420856 0.000000 0.000000\n-0.000000 4.420856 0.000000\n0.000000 -0.000000 4.420856\nBa Np O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Np\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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],
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"density": 8.116653141008307,
"density_atomic": 0.05786965557837883,
"volume": 86.40106719190656,
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"formula_full": "Ba1 Np1 O3",
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"formula_anonymous": "ABC3",
"energy_above_hull": 2.3493352940000003,
"spacegroup": 221
},
{
"id": "jvasp-117150",
"created_at": "2022-09-04T14:38:46.819980Z",
"updated_at": "2022-09-04T14:38:46.820002Z",
"structure_string": "Ba2 Np2 P4 O16\n1.0\n6.750113 -0.016068 1.387727\n4.591308 4.948149 1.387727\n-0.020205 -0.008787 9.464177\nBa Np P O\n2 2 4 16\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 -0.000001 0.500000 Ba\n0.184198 0.815802 0.250000 Np\n0.815802 0.184197 0.750001 Np\n0.649210 0.173009 0.111000 P\n0.826990 0.350789 0.389001 P\n0.350789 0.826990 0.889001 P\n0.173010 0.649210 0.611000 P\n0.843094 0.404425 0.536597 O\n0.595574 0.156905 0.963405 O\n0.215739 0.845853 0.589961 O\n0.154147 0.784261 0.910040 O\n0.784261 0.154146 0.410040 O\n0.845853 0.215738 0.089961 O\n0.408100 0.372476 0.684887 O\n0.899227 0.795341 0.705092 O\n0.591900 0.627523 0.315115 O\n0.372477 0.408100 0.184886 O\n0.404426 0.843094 0.036596 O\n0.204658 0.100772 0.794910 O\n0.100773 0.204658 0.294909 O\n0.795342 0.899227 0.205092 O\n0.627523 0.591900 0.815115 O\n0.156906 0.595574 0.463405 O\n",
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"density": 5.9121324119033645,
"density_atomic": 0.07571632942378649,
"volume": 316.9725762281912,
"volume_molar": 7.953556129608323,
"formula_full": "Ba2 Np2 P4 O16",
"formula_reduced": "BaNp(PO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 15
},
{
"id": "jvasp-36701",
"created_at": "2022-09-04T14:38:02.607307Z",
"updated_at": "2022-09-04T14:38:02.607317Z",
"structure_string": "Ba4 Re4 N12\n1.0\n-3.212899 5.194850 -0.964306\n-6.054291 -5.186659 -0.097502\n-0.027330 0.038923 7.972648\nBa Re N\n4 4 12\ndirect\n0.750000 0.328142 0.671858 Ba\n0.250000 0.098923 0.901077 Ba\n0.250000 0.671858 0.328142 Ba\n0.750000 0.901077 0.098923 Ba\n0.238639 0.203667 0.370217 Re\n0.261360 0.629783 0.796333 Re\n0.738640 0.370217 0.203666 Re\n0.761360 0.796333 0.629783 Re\n0.016273 0.682154 0.640219 N\n0.820544 0.578711 0.144099 N\n0.179455 0.421289 0.855901 N\n0.320544 0.144099 0.578711 N\n0.679388 0.235057 0.018326 N\n0.516273 0.640219 0.682154 N\n0.820611 0.981674 0.764943 N\n0.483727 0.359781 0.317846 N\n0.983727 0.317847 0.359781 N\n0.320611 0.764944 0.981674 N\n0.679455 0.855901 0.421289 N\n0.179388 0.018326 0.235056 N\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.323548629267384,
"density_atomic": 0.052087091844016144,
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"formula_full": "Ba4 Re4 N12",
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{
"id": "jvasp-116739",
"created_at": "2022-09-04T14:38:33.228814Z",
"updated_at": "2022-09-04T14:38:33.228839Z",
"structure_string": "Ba6 Ru6 N10\n1.0\n6.213642 0.103457 -1.982053\n-2.271737 7.446985 -1.991505\n-0.660500 -0.133047 9.040008\nBa Ru N\n6 6 10\ndirect\n0.742031 0.413640 0.597976 Ba\n0.257969 0.586360 0.402024 Ba\n0.654366 0.882165 0.870482 Ba\n0.345633 0.117836 0.129518 Ba\n0.711128 0.689692 0.221703 Ba\n0.288871 0.310308 0.778297 Ba\n0.939563 0.169847 0.316993 Ru\n0.257603 0.004240 0.432894 Ru\n0.060437 0.830154 0.683007 Ru\n0.100713 0.661438 0.019895 Ru\n0.899286 0.338563 0.980105 Ru\n0.742396 -0.004240 0.567107 Ru\n0.189357 0.755429 0.870576 N\n0.817811 0.162173 0.772877 N\n0.182188 0.837828 0.227123 N\n0.723087 0.739425 0.551903 N\n0.276913 0.260576 0.448097 N\n0.759261 0.541280 0.917783 N\n0.240739 0.458721 0.082217 N\n0.276544 0.953212 0.627291 N\n0.723456 0.046789 0.372709 N\n0.810643 0.244571 0.129424 N\n",
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"elements": [
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"density": 6.382675811457012,
"density_atomic": 0.053845886613136655,
"volume": 408.5734562801815,
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"formula_full": "Ba6 Ru6 N10",
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"spacegroup": 2
},
{
"id": "jvasp-102819",
"created_at": "2022-09-04T14:36:42.383335Z",
"updated_at": "2022-09-04T14:36:42.383368Z",
"structure_string": "Ba2 Ru1 N2\n1.0\n3.994779 0.000000 -1.209985\n-0.366345 3.978140 -1.209491\n-0.001665 -0.002763 7.193900\nBa Ru N\n2 1 2\ndirect\n0.860649 0.860648 0.221297 Ba\n0.139353 0.139353 0.778703 Ba\n0.500001 0.500000 0.500000 Ru\n0.361294 0.361294 0.222587 N\n0.638708 0.638707 0.777413 N\n",
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"volume": 114.30135995615358,
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"formula_full": "Ba2 Ru1 N2",
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"spacegroup": 139
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{
"id": "jvasp-11007",
"created_at": "2022-09-04T14:37:09.917562Z",
"updated_at": "2022-09-04T14:37:09.917592Z",
"structure_string": "Ba6 Sb2 N2\n1.0\n3.793021 -6.569705 -0.000000\n3.793021 6.569705 0.000000\n-0.000000 -0.000000 6.699676\nBa Sb N\n6 2 2\ndirect\n0.161369 0.322738 0.750000 Ba\n0.838631 0.161369 0.250000 Ba\n0.677262 0.838631 0.750000 Ba\n0.322738 0.161369 0.250000 Ba\n0.838631 0.677262 0.250000 Ba\n0.161369 0.838631 0.750000 Ba\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Sb\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 10,
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],
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"density": 5.448095899502535,
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"volume": 333.89884145517635,
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"formula_full": "Ba6 Sb2 N2",
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"formula_anonymous": "ABC3",
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"spacegroup": 194
},
{
"id": "jvasp-36473",
"created_at": "2022-09-04T14:37:30.469626Z",
"updated_at": "2022-09-04T14:37:30.469642Z",
"structure_string": "Ba3 Sb1 N1\n1.0\n5.531186 0.000000 -0.000000\n0.000000 5.531186 0.000000\n0.000000 0.000000 5.531186\nBa Sb N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 N\n",
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"density": 5.374955477811889,
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"volume": 169.22120717929585,
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"formula_full": "Ba3 Sb1 N1",
"formula_reduced": "Ba3SbN",
"formula_anonymous": "ABC3",
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"spacegroup": 221
}
]
}