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{
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"structure_string": "Nd3 Al3 Si3 N2 O12\n1.0\n8.123489 0.000000 0.000000\n-4.061744 6.832431 -0.072114\n0.000000 -0.037275 4.922671\nNd Al Si N O\n3 3 3 2 12\ndirect\n0.988293 0.408704 0.005463 Nd\n0.579590 0.591297 0.994537 Nd\n0.416388 0.000000 0.000000 Nd\n0.013429 0.777748 0.525401 Al\n0.002408 0.000000 0.000000 Al\n0.235682 0.222253 0.474599 Al\n0.333809 0.662478 0.541512 Si\n0.671332 0.337523 0.458488 Si\n0.738879 0.000000 0.500000 Si\n0.540443 0.839615 0.685207 N\n0.700828 0.160385 0.314794 N\n0.658222 0.335915 0.791930 O\n0.870476 0.764892 0.803736 O\n0.787728 0.878227 0.264688 O\n0.473317 0.316984 0.321702 O\n0.208451 0.066690 0.748582 O\n0.141761 0.933310 0.251418 O\n0.322307 0.664086 0.208070 O\n0.105584 0.235108 0.196264 O\n0.156334 0.683017 0.678298 O\n0.846397 0.547546 0.336319 O\n0.298850 0.452454 0.663682 O\n0.909501 0.121774 0.735313 O\n",
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{
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"structure_string": "K4 Nb11 Al2 O20 F1\n1.0\n-4.447355 4.447355 6.398458\n4.447355 -4.447355 6.398458\n4.447355 4.447355 -6.398458\nK Nb Al O F\n4 11 2 20 1\ndirect\n0.191918 0.499999 0.691918 K\n0.808081 0.500000 0.308081 K\n0.499999 0.191918 0.691918 K\n0.500000 0.808081 0.308081 K\n0.999341 0.675845 0.000000 Nb\n0.324156 0.324156 0.323497 Nb\n0.000659 0.000659 0.676501 Nb\n0.000000 0.000000 0.000000 Nb\n0.683629 0.683629 0.000000 Nb\n0.316372 0.316372 0.000000 Nb\n0.675844 0.675844 0.676501 Nb\n0.999341 0.999341 0.323497 Nb\n0.000659 0.324156 0.000000 Nb\n0.675845 0.999341 0.000000 Nb\n0.324156 0.000659 0.000000 Nb\n0.250000 0.750000 0.499999 Al\n0.750000 0.250000 0.499999 Al\n0.829784 0.170217 0.000000 O\n0.170217 0.829784 0.000000 O\n0.165798 0.505255 0.339458 O\n0.165798 0.826338 0.660541 O\n0.826338 0.165798 0.660541 O\n0.505255 0.165798 0.339458 O\n0.834202 0.173661 0.339458 O\n0.834202 0.494745 0.660541 O\n0.173661 0.834202 0.339458 O\n0.839312 0.839312 0.331011 O\n0.160688 0.160688 0.668988 O\n0.491700 0.491700 0.331011 O\n0.491700 0.160689 0.000000 O\n0.160689 0.491700 0.000000 O\n0.839312 0.508300 0.000000 O\n0.508300 0.839312 0.000000 O\n0.508300 0.508300 0.668988 O\n0.170216 0.170216 0.340432 O\n0.494745 0.834202 0.660541 O\n0.829784 0.829784 0.659567 O\n0.500000 0.500000 0.000000 F\n",
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{
"id": "jvasp-97934",
"created_at": "2022-09-04T14:36:08.316608Z",
"updated_at": "2022-09-04T14:36:08.316622Z",
"structure_string": "K1 Mn1 H24 C14 N8\n1.0\n-4.327790 4.327790 6.055276\n4.327790 -4.327790 6.055276\n4.327790 4.327790 -6.055276\nK Mn H C N\n1 1 24 14 8\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Mn\n0.461635 0.184195 0.385878 H\n0.798317 0.075757 0.614122 H\n0.075757 0.461635 0.277440 H\n0.538365 0.815805 0.614122 H\n0.201683 0.924244 0.385878 H\n0.815805 0.201683 0.277440 H\n0.924244 0.538365 0.722560 H\n0.627654 0.293173 0.673194 H\n0.619979 -0.045540 0.326806 H\n0.293173 0.619979 0.665519 H\n-0.045540 0.627654 0.334481 H\n0.184195 0.798317 0.722560 H\n0.380021 0.045540 0.673194 H\n0.706827 0.380021 0.334481 H\n0.045540 0.372346 0.665519 H\n0.596351 0.433777 0.567341 H\n0.866436 0.029009 0.432659 H\n0.433777 0.866436 0.837427 H\n0.029009 0.596351 0.162573 H\n0.403650 0.566223 0.432659 H\n0.133564 -0.029009 0.567341 H\n0.372347 0.706827 0.326806 H\n0.566223 0.133564 0.162573 H\n-0.029009 0.403649 0.837427 H\n0.403310 0.706269 0.465979 C\n0.062669 0.596690 0.302959 C\n0.596690 0.293731 0.534021 C\n0.759710 0.062669 0.465979 C\n0.240290 0.937331 0.534021 C\n0.293731 0.759710 0.697041 C\n0.706269 0.240290 0.302959 C\n0.134579 0.185033 0.319612 C\n0.865422 0.814967 0.680388 C\n0.814967 0.134579 0.949546 C\n0.185033 0.865422 0.050454 C\n0.163788 0.163788 -0.000000 C\n0.836213 0.836213 -0.000000 C\n0.937331 0.403310 0.697041 C\n0.750000 0.250000 0.500000 N\n0.739270 0.739270 -0.000000 N\n0.260730 0.260730 0.000000 N\n0.292013 0.781802 0.073814 N\n0.707988 0.218198 0.926186 N\n0.218198 0.292012 0.510210 N\n0.781802 0.707988 0.489790 N\n0.250000 0.750000 0.500000 N\n",
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{
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"structure_string": "Sr4 Al8 Si4 N8 O12\n1.0\n4.963386 0.000000 0.000000\n0.000000 8.126617 0.000000\n0.000000 0.000000 11.388207\nSr Al Si N O\n4 8 4 8 12\ndirect\n0.516029 0.043478 0.164768 Sr\n0.016029 0.456522 0.835232 Sr\n0.983972 0.956522 0.664768 Sr\n0.483972 0.543478 0.335232 Sr\n0.016113 0.028611 0.957462 Al\n0.516114 0.471389 0.042538 Al\n0.005676 0.337253 0.162409 Al\n0.483887 0.971390 0.457462 Al\n0.983888 0.528611 0.542538 Al\n0.994325 0.837253 0.337591 Al\n0.494325 0.662747 0.662409 Al\n0.505676 0.162747 0.837591 Al\n0.998389 0.702326 0.074558 Si\n0.501612 0.297675 0.574558 Si\n0.498388 0.797674 0.925442 Si\n0.001612 0.202326 0.425442 Si\n0.171260 0.520080 0.096325 N\n0.671261 0.979920 0.903675 N\n0.787063 0.344404 0.491051 N\n0.828741 0.020080 0.403675 N\n0.212938 0.844404 0.008949 N\n0.328740 0.479920 0.596325 N\n0.287063 0.155596 0.508950 N\n0.712938 0.655596 0.991051 N\n0.452096 0.846639 0.583719 O\n0.652755 0.368593 0.168386 O\n0.152755 0.131407 0.831614 O\n0.347246 0.868593 0.331614 O\n0.131906 0.292210 0.305103 O\n0.868095 0.792210 0.194897 O\n0.047904 0.153361 0.083719 O\n0.547904 0.346639 0.916281 O\n0.368095 0.707791 0.805103 O\n0.952097 0.653362 0.416282 O\n0.847246 0.631407 0.668386 O\n0.631906 0.207790 0.694897 O\n",
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{
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"created_at": "2022-09-04T14:35:55.010112Z",
"updated_at": "2022-09-04T14:35:55.010127Z",
"structure_string": "Zn1 Cu3 H6 Cl2 O6\n1.0\n6.323010 -0.000000 -0.000000\n-3.161505 5.475886 0.000000\n-0.000000 -0.000000 5.723304\nZn Cu H Cl O\n1 3 6 2 6\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000001 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500001 0.500000 0.500000 Cu\n0.800980 0.601960 0.174755 H\n0.601961 0.800980 0.825245 H\n0.199021 0.398040 0.825245 H\n0.800980 0.199021 0.174755 H\n0.199021 0.800980 0.825245 H\n0.398040 0.199021 0.174755 H\n0.333334 0.666667 0.121531 Cl\n0.666667 0.333333 0.878468 Cl\n0.822969 0.645937 0.342810 O\n0.645937 0.822969 0.657190 O\n0.822968 0.177032 0.342810 O\n0.354064 0.177032 0.342810 O\n0.177033 0.822969 0.657190 O\n0.177032 0.354064 0.657190 O\n",
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"structure_string": "Ba1 Lu1 Fe1 Cu1 O5\n1.0\n3.861864 0.000000 0.000000\n0.000000 3.861864 0.000000\n0.000000 0.000000 7.640089\nBa Lu Fe Cu O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.993037 Ba\n0.000000 0.000000 0.521035 Lu\n0.499999 0.499999 0.285351 Fe\n0.499999 0.499999 0.720337 Cu\n0.499999 0.499999 0.042375 O\n0.499999 0.000000 0.697702 O\n0.499999 0.000000 0.341231 O\n0.000000 0.499999 0.697702 O\n0.000000 0.499999 0.341231 O\n",
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"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n6.133066 -0.153092 3.285873\n1.783807 5.730518 3.545344\n-0.189350 0.148647 6.966177\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.711122 0.756053 0.755619 K\n0.288912 0.243954 0.244342 K\n-0.000001 -0.000005 -0.000003 Fe\n0.499978 0.500020 0.500018 Cu\n0.090671 0.823484 0.822994 C\n0.909324 0.176508 0.177009 C\n0.219651 0.778602 0.154496 C\n0.780499 0.845327 0.221166 C\n0.780353 0.221393 0.845499 C\n0.219500 0.154672 0.778826 C\n0.629446 0.355544 0.765708 N\n0.854010 0.285540 0.286380 N\n0.370329 0.234573 0.644808 N\n0.629663 0.765437 0.355197 N\n0.145993 0.714442 0.713631 N\n0.370555 0.644473 0.234298 N\n",
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"structure_string": "Sc1 Cr2 Ag1 H4 O10\n1.0\n5.625996 0.004415 -0.028131\n-2.801138 4.921249 -2.130177\n-0.012009 -0.034161 7.322993\nSc Cr Ag H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.637352 0.236832 0.317728 Cr\n0.362648 0.763167 0.682271 Cr\n-0.000000 0.000000 0.500000 Ag\n0.240293 0.491172 0.955825 H\n0.702637 0.436188 0.800283 H\n0.759707 0.508827 0.044174 H\n0.297363 0.563811 0.199716 H\n0.167464 0.918484 0.742633 O\n0.779266 0.580117 0.938710 O\n0.220734 0.419883 0.061289 O\n0.608466 0.298149 0.548874 O\n0.832536 0.081515 0.257366 O\n0.677765 0.966959 0.828916 O\n0.322235 0.033040 0.171083 O\n0.211288 0.475426 0.712300 O\n0.788712 0.524573 0.287699 O\n0.391534 0.701850 0.451125 O\n",
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{
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"structure_string": "Ba2 Ga1 P4 H1 O14\n1.0\n4.812250 0.028956 -0.002488\n-2.024099 7.308031 0.013699\n-1.078113 -3.069548 7.975356\nBa Ga P H O\n2 1 4 1 14\ndirect\n0.144707 0.475161 0.740851 Ba\n0.855294 0.524839 0.259150 Ba\n0.000000 0.000000 0.000000 Ga\n0.456313 0.814811 0.138574 P\n0.626536 0.828159 0.624593 P\n0.373465 0.171841 0.375407 P\n0.543688 0.185189 0.861427 P\n0.000000 -0.000000 0.500000 H\n0.579978 0.041547 0.688131 O\n0.783803 0.865018 0.133452 O\n0.845956 0.850859 0.510811 O\n0.655912 0.391088 0.860140 O\n0.750815 0.792725 0.782894 O\n0.249186 0.207276 0.217106 O\n0.420022 0.958453 0.311869 O\n0.154045 0.149142 0.489190 O\n0.216198 0.134982 0.866548 O\n0.664384 0.329921 0.469050 O\n0.335617 0.670079 0.530950 O\n0.265366 0.839599 0.994158 O\n0.344089 0.608912 0.139860 O\n0.734635 0.160401 0.005842 O\n",
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{
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"created_at": "2022-09-04T14:36:05.660261Z",
"updated_at": "2022-09-04T14:36:05.660285Z",
"structure_string": "Ba6 Sc2 C2 O6 F14\n1.0\n5.967742 0.000000 0.000000\n0.000000 8.821309 -1.417709\n-0.000000 -0.040618 8.934413\nBa Sc C O F\n6 2 2 6 14\ndirect\n0.250000 0.844246 0.602393 Ba\n0.750000 0.602394 0.844246 Ba\n0.250000 0.397606 0.155754 Ba\n0.750000 0.094312 0.905688 Ba\n0.250000 0.905688 0.094312 Ba\n0.750000 0.155754 0.397606 Ba\n0.250000 0.268261 0.731739 Sc\n0.750000 0.731739 0.268261 Sc\n0.250000 0.461610 0.538389 C\n0.750000 0.538390 0.461610 C\n0.750000 0.493306 0.314351 O\n0.250000 0.314352 0.493306 O\n0.750000 0.444918 0.555081 O\n0.750000 0.685648 0.506693 O\n0.250000 0.555082 0.444918 O\n0.250000 0.506694 0.685648 O\n0.000000 0.160870 0.160870 F\n0.000000 0.839130 0.839130 F\n0.996948 0.884126 0.358371 F\n0.003052 0.115874 0.641629 F\n0.496948 0.358371 0.884126 F\n0.003052 0.358371 0.884126 F\n0.503052 0.641629 0.115874 F\n0.500000 0.839130 0.839130 F\n0.750000 0.885638 0.114362 F\n0.250000 0.114362 0.885637 F\n0.500000 0.160870 0.160870 F\n0.996948 0.641629 0.115874 F\n0.496948 0.115874 0.641629 F\n0.503052 0.884126 0.358371 F\n",
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{
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"structure_string": "Ba2 Na4 V4 Cu2 O16\n1.0\n5.495596 0.002112 0.277354\n2.465290 4.911612 0.277354\n-0.018583 -0.011470 14.070090\nBa Na V Cu O\n2 4 4 2 16\ndirect\n0.873361 0.126640 0.250000 Ba\n0.126641 0.873359 0.750000 Ba\n0.259649 0.418955 0.088142 Na\n0.740353 0.581045 0.911856 Na\n0.581046 0.740349 0.411857 Na\n0.418955 0.259648 0.588142 Na\n0.232858 0.409603 0.371650 V\n0.409604 0.232856 0.871649 V\n0.590396 0.767143 0.128349 V\n0.767142 0.590396 0.628350 V\n0.000000 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.534981 0.201638 0.423054 O\n0.798362 0.465018 0.076945 O\n0.138903 0.757245 0.392266 O\n0.352743 0.277753 0.752321 O\n0.722247 0.647256 0.747680 O\n0.647257 0.722246 0.247680 O\n0.277753 0.352743 0.252320 O\n0.308786 0.989899 0.917277 O\n0.010100 0.691215 0.582723 O\n0.691215 0.010099 0.082723 O\n0.989902 0.308785 0.417277 O\n0.757247 0.138901 0.892265 O\n0.861100 0.242754 0.607734 O\n0.242754 0.861098 0.107733 O\n0.465019 0.798361 0.576944 O\n0.201638 0.534981 0.923055 O\n",
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"elements": [
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],
"chemical_system": "Ba-Cu-Na-O-V",
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"density_atomic": 0.07373371595366343,
"volume": 379.7448648539031,
"volume_molar": 8.16741796084779,
"formula_full": "Ba2 Na4 V4 Cu2 O16",
"formula_reduced": "BaNa2V2CuO8",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.117460772857143,
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},
{
"id": "jvasp-63577",
"created_at": "2022-09-04T14:36:01.442184Z",
"updated_at": "2022-09-04T14:36:01.442209Z",
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"formula_full": "K1 Ni1 Au3 C6 N6",
"formula_reduced": "KNiAu3(CN)6",
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]
}