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{
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{
"id": "jvasp-86765",
"created_at": "2022-09-04T14:35:57.294541Z",
"updated_at": "2022-09-04T14:35:57.294551Z",
"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n6.188417 0.092622 -3.181383\n-1.783586 5.720126 -3.294822\n0.078233 -0.046180 6.968815\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.211045 0.743690 0.488297 K\n0.788954 0.256310 0.511703 K\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Cu\n0.719742 0.721715 0.067344 C\n0.280257 0.278285 0.932656 C\n0.409340 0.324002 0.646484 C\n0.719408 0.345219 0.066070 C\n0.590660 0.675998 0.353516 C\n0.280591 0.654781 0.933930 C\n0.645964 0.784719 0.571916 N\n0.129304 0.143951 0.878059 N\n0.129817 0.734762 0.880059 N\n0.870181 0.265238 0.119940 N\n0.870696 0.856049 0.121940 N\n0.354035 0.215282 0.428084 N\n",
"nsites": 16,
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"elements": [
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"Fe",
"Cu",
"C",
"N"
],
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"density": 2.3679064966037213,
"density_atomic": 0.0645074979767435,
"volume": 248.03318221656005,
"volume_molar": 9.335567102867834,
"formula_full": "K2 Fe1 Cu1 C6 N6",
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"spacegroup": 12
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{
"id": "jvasp-28506",
"created_at": "2022-09-04T14:36:04.523975Z",
"updated_at": "2022-09-04T14:36:04.524000Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.350600 0.000000 -0.000000\n-1.675299 2.901688 -0.000029\n-0.000000 -0.000282 29.702367\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.333330 0.666660 0.408286 Te\n0.333302 0.666603 0.280340 Te\n0.666649 0.333298 0.344346 Mo\n0.333312 0.666625 0.117276 W\n0.333352 0.666703 0.579359 W\n0.666690 0.333380 0.522963 Se\n0.666676 0.333350 0.635658 Se\n0.666653 0.333303 0.066010 S\n0.666642 0.333284 0.168603 S\n",
"nsites": 9,
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"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.410212965818441,
"density_atomic": 0.0311657908421945,
"volume": 288.7781685236477,
"volume_molar": 19.322919769604535,
"formula_full": "Te2 Mo1 W2 Se2 S2",
"formula_reduced": "Te2MoW2(SeS)2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 3.92600424074074,
"spacegroup": 156
},
{
"id": "jvasp-99114",
"created_at": "2022-09-04T14:35:56.904584Z",
"updated_at": "2022-09-04T14:35:56.904613Z",
"structure_string": "Nd2 P2 H10 C2 O14\n1.0\n6.657046 0.059954 -0.498951\n-0.283739 6.622919 -2.408308\n0.108833 0.045357 7.490502\nNd P H C O\n2 2 10 2 14\ndirect\n0.868497 0.772483 0.059272 Nd\n0.131503 0.227517 0.940728 Nd\n0.330717 0.748318 0.981460 P\n0.669283 0.251682 0.018540 P\n0.439536 0.836529 0.562134 H\n0.714612 0.667856 0.622766 H\n0.532564 0.758543 0.362790 H\n0.560464 0.163471 0.437866 H\n0.285388 0.332144 0.377234 H\n0.835111 0.480453 0.658921 H\n0.605748 0.281331 0.201219 H\n0.164889 0.519547 0.341079 H\n0.467436 0.241456 0.637209 H\n0.394252 0.718669 0.798781 H\n0.934640 0.089548 0.498239 C\n0.065359 0.910452 0.501761 C\n0.817711 0.426366 0.034344 O\n0.824811 0.067982 0.349305 O\n0.518510 0.761408 0.112208 O\n0.559144 0.774153 0.498298 O\n0.481490 0.238592 0.887792 O\n0.199779 0.376002 0.284377 O\n0.946784 0.244280 0.646263 O\n0.182289 0.573634 0.965656 O\n0.203183 0.940244 0.042672 O\n0.175189 0.932018 0.650694 O\n0.796817 0.059756 0.957327 O\n0.053216 0.755720 0.353737 O\n0.800221 0.623998 0.715623 O\n0.440856 0.225847 0.501702 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Nd",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Nd-O-P",
"density": 3.0486189943245976,
"density_atomic": 0.09051022641688407,
"volume": 331.4542586803617,
"volume_molar": 6.653547337581967,
"formula_full": "Nd2 P2 H10 C2 O14",
"formula_reduced": "NdPH5CO7",
"formula_anonymous": "ABCD5E7",
"energy_above_hull": 3.2295254333333334,
"spacegroup": 2
},
{
"id": "jvasp-98336",
"created_at": "2022-09-04T14:35:56.273561Z",
"updated_at": "2022-09-04T14:35:56.273580Z",
"structure_string": "Mg4 Cu4 P4 H24 O30\n1.0\n10.968015 2.536779 -1.954615\n-10.968015 2.536779 1.954615\n-0.070656 0.000000 10.481758\nMg Cu P H O\n4 4 4 24 30\ndirect\n0.962330 0.723827 0.965494 Mg\n0.723827 0.962330 0.534506 Mg\n0.037670 0.276173 0.034506 Mg\n0.276173 0.037671 0.465494 Mg\n0.102109 0.609449 0.867425 Cu\n0.609448 0.102109 0.632575 Cu\n0.897891 0.390552 0.132575 Cu\n0.390552 0.897891 0.367425 Cu\n0.827358 0.519335 0.273675 P\n0.519335 0.827358 0.226325 P\n0.172642 0.480666 0.726325 P\n0.480666 0.172643 0.773675 P\n0.536745 0.573787 0.641282 H\n0.767098 0.841510 0.232042 H\n0.841510 0.767098 0.267958 H\n0.232903 0.158490 0.767958 H\n0.206110 0.219773 0.432867 H\n0.219773 0.206110 0.067133 H\n0.793890 0.780228 0.567133 H\n0.780228 0.793890 0.932867 H\n0.463255 0.426214 0.358718 H\n0.426214 0.463256 0.141282 H\n0.573787 0.536745 0.858718 H\n0.158490 0.232903 0.732042 H\n0.836331 0.026395 0.830125 H\n0.973605 0.163670 0.330125 H\n0.163670 0.973605 0.169875 H\n0.786257 0.575677 0.587498 H\n0.575677 0.786257 0.912502 H\n0.213743 0.424324 0.412502 H\n0.424324 0.213743 0.087498 H\n0.130988 0.669521 0.573011 H\n0.026395 0.836331 0.669875 H\n0.669520 0.130988 0.926990 H\n0.869013 0.330480 0.426990 H\n0.330480 0.869013 0.073011 H\n0.843245 0.269880 0.976539 O\n0.156756 0.730120 0.023461 O\n0.269880 0.843245 0.523461 O\n0.730120 0.156756 0.476539 O\n0.223217 0.048733 0.078628 O\n0.253052 0.315889 0.088619 O\n0.776784 0.951268 0.921372 O\n0.951268 0.776784 0.578628 O\n0.746948 0.684112 0.911381 O\n0.684112 0.746948 0.588619 O\n0.275046 0.585842 0.141194 O\n0.315889 0.253052 0.411381 O\n0.048732 0.223217 0.421372 O\n0.585842 0.275046 0.358806 O\n-0.010555 0.216709 0.688091 O\n0.414159 0.724955 0.641194 O\n0.783292 0.010555 0.188091 O\n0.010555 0.783292 0.311910 O\n0.216708 -0.010555 0.811909 O\n0.563021 0.009160 0.211264 O\n0.009160 0.563021 0.288736 O\n0.436979 0.990840 0.788736 O\n0.990840 0.436980 0.711264 O\n0.470910 0.740701 0.371333 O\n0.740701 0.470910 0.128667 O\n0.529090 0.259300 0.628667 O\n0.259300 0.529091 0.871333 O\n0.306718 0.306718 0.750000 O\n0.724955 0.414159 0.858806 O\n0.693283 0.693283 0.250000 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-Mg-O-P",
"density": 2.791824940995568,
"density_atomic": 0.11328989368035189,
"volume": 582.5762374375546,
"volume_molar": 5.315691068606267,
"formula_full": "Mg4 Cu4 P4 H24 O30",
"formula_reduced": "Mg2Cu2P2(H4O5)3",
"formula_anonymous": "A2B2C2D12E15",
"energy_above_hull": 2.707454621212121,
"spacegroup": 15
},
{
"id": "jvasp-86791",
"created_at": "2022-09-04T14:35:49.426951Z",
"updated_at": "2022-09-04T14:35:49.426969Z",
"structure_string": "Rb1 Cd1 Ag3 C6 N6\n1.0\n6.873339 0.000000 0.000000\n-3.436670 5.952486 -0.000000\n-0.000000 0.000000 8.486904\nRb Cd Ag C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.000000 Rb\n0.000000 0.000000 0.000000 Cd\n0.508212 0.016423 0.500000 Ag\n0.508212 0.491789 0.500000 Ag\n0.983577 0.491789 0.500000 Ag\n0.986589 0.344168 0.291909 C\n0.357579 0.344168 0.708090 C\n0.986589 0.642422 0.708090 C\n0.655832 0.642422 0.291909 C\n0.655832 0.013411 0.708090 C\n0.357579 0.013411 0.291909 C\n0.990499 0.262458 0.172095 N\n0.737542 0.728041 0.172095 N\n0.737542 0.009502 0.827904 N\n0.271960 0.262458 0.827904 N\n0.271960 0.009502 0.172095 N\n0.990499 0.728041 0.827904 N\n",
"nsites": 17,
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"elements": [
"Rb",
"Cd",
"Ag",
"C",
"N"
],
"chemical_system": "Ag-C-Cd-N-Rb",
"density": 3.2404045908559693,
"density_atomic": 0.048959106661584685,
"volume": 347.2285578555888,
"volume_molar": 12.300348537047995,
"formula_full": "Rb1 Cd1 Ag3 C6 N6",
"formula_reduced": "RbCdAg3(CN)6",
"formula_anonymous": "ABC3D6E6",
"energy_above_hull": 4.690198295882353,
"spacegroup": 149
},
{
"id": "jvasp-89319",
"created_at": "2022-09-04T14:35:53.859022Z",
"updated_at": "2022-09-04T14:35:53.859042Z",
"structure_string": "Zn1 Cd1 Se4 C4 N4\n1.0\n4.346614 0.000022 1.256530\n2.173404 8.041662 0.628335\n-0.056163 0.000050 8.354681\nZn Cd Se C N\n1 1 4 4 4\ndirect\n0.749936 0.500115 0.500029 Zn\n0.499990 0.000009 -0.000004 Cd\n0.301369 0.718476 0.026543 Se\n0.672189 0.026509 0.281415 Se\n0.980792 0.973349 0.718622 Se\n0.045829 0.281269 0.973370 Se\n0.455185 0.641277 0.203842 C\n0.341002 0.203845 0.358698 C\n0.903965 0.796167 0.641266 C\n0.299859 0.358715 0.796164 C\n0.554894 0.588981 0.318062 N\n0.127029 0.318074 0.411091 N\n0.856395 0.682026 0.588883 N\n0.461559 0.411185 0.682023 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
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"Cd",
"Se",
"C",
"N"
],
"chemical_system": "C-Cd-N-Se-Zn",
"density": 3.3922241560950344,
"density_atomic": 0.04784744123488381,
"volume": 292.5966287575084,
"volume_molar": 12.586129173422712,
"formula_full": "Zn1 Cd1 Se4 C4 N4",
"formula_reduced": "ZnCdC4(SeN)4",
"formula_anonymous": "ABC4D4E4",
"energy_above_hull": 4.145822615476191,
"spacegroup": 82
},
{
"id": "jvasp-97546",
"created_at": "2022-09-04T14:36:04.419386Z",
"updated_at": "2022-09-04T14:36:04.419405Z",
"structure_string": "Cu2 H40 Se4 N4 O28\n1.0\n6.177943 0.000000 -1.728858\n0.000000 12.439054 0.000000\n-0.041080 0.000000 9.195583\nCu H Se N O\n2 40 4 4 28\ndirect\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.384803 0.629953 0.730076 H\n0.615196 0.129954 0.769923 H\n0.884277 0.419092 0.682315 H\n0.115723 0.919092 0.817685 H\n0.115723 0.580908 0.317685 H\n0.884277 0.080908 0.182315 H\n0.896947 0.293091 0.755963 H\n0.103052 0.793091 0.744036 H\n0.103052 0.706909 0.244036 H\n0.896947 0.206909 0.255963 H\n0.705878 0.323803 0.592836 H\n0.294121 0.823803 0.907163 H\n0.294121 0.676197 0.407163 H\n0.705878 0.176197 0.092837 H\n0.037002 0.812453 0.908354 H\n0.037002 0.687546 0.408354 H\n0.962997 0.187547 0.091645 H\n0.384803 0.870046 0.230077 H\n0.615196 0.370046 0.269923 H\n0.962997 0.312453 0.591645 H\n0.176110 0.593806 0.778316 H\n0.181305 0.449107 0.098672 H\n0.818694 0.949107 0.401328 H\n0.818694 0.550893 0.901327 H\n0.823889 0.093806 0.721683 H\n0.181305 0.050893 0.598672 H\n0.188384 0.359809 0.979056 H\n0.811616 0.859809 0.520943 H\n0.188384 0.140191 0.479056 H\n0.509281 0.317430 0.871615 H\n0.811616 0.640191 0.020944 H\n0.490718 0.682570 0.128384 H\n0.509281 0.182570 0.371615 H\n0.442190 0.409291 0.742774 H\n0.557809 0.909291 0.757225 H\n0.557809 0.590708 0.257226 H\n0.442190 0.090709 0.242774 H\n0.823889 0.406194 0.221683 H\n0.176110 0.906194 0.278317 H\n0.490718 0.817430 0.628384 H\n0.247325 0.130978 0.925982 Se\n0.247325 0.369022 0.425982 Se\n0.752674 0.869022 0.074018 Se\n0.752674 0.630978 0.574018 Se\n0.136863 0.662522 0.342623 N\n0.863136 0.162522 0.157376 N\n0.863136 0.337477 0.657376 N\n0.136863 0.837477 0.842623 N\n0.323992 0.876907 0.317311 O\n0.676007 0.376907 0.182689 O\n0.541132 0.107561 0.345530 O\n0.458867 0.607561 0.154470 O\n0.458867 0.892439 0.654470 O\n0.541132 0.392439 0.845529 O\n0.211113 0.061474 0.498909 O\n0.788887 0.561474 0.001090 O\n0.788887 0.938526 0.501090 O\n0.211113 0.438526 -0.001091 O\n0.290611 0.050662 0.076170 O\n0.709388 0.550662 0.423830 O\n0.709388 0.949338 0.923829 O\n0.290611 0.449338 0.576170 O\n0.915256 0.733960 0.554189 O\n0.915256 0.766039 0.054189 O\n0.084743 0.266039 0.445810 O\n0.117282 0.061074 0.770887 O\n0.882717 0.561074 0.729112 O\n0.882717 0.938926 0.229112 O\n0.117282 0.438926 0.270887 O\n0.479910 0.183784 0.906529 O\n0.520090 0.683784 0.593470 O\n0.520090 0.816215 0.093471 O\n0.479910 0.316216 0.406529 O\n0.323992 0.623093 0.817310 O\n0.084743 0.233960 0.945810 O\n0.676007 0.123093 0.682689 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
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"H",
"Se",
"N",
"O"
],
"chemical_system": "Cu-H-N-O-Se",
"density": 2.3228075153812164,
"density_atomic": 0.1105165609963131,
"volume": 705.7765758979971,
"volume_molar": 5.4490844681648225,
"formula_full": "Cu2 H40 Se4 N4 O28",
"formula_reduced": "CuH20Se2(NO7)2",
"formula_anonymous": "AB2C2D14E20",
"energy_above_hull": 3.2332808380341884,
"spacegroup": 14
},
{
"id": "jvasp-86518",
"created_at": "2022-09-04T14:36:00.005456Z",
"updated_at": "2022-09-04T14:36:00.005493Z",
"structure_string": "K2 C2 Br2 N4 O8\n1.0\n5.995790 0.083509 -1.465510\n-1.492728 6.129076 -3.152932\n0.007715 0.003278 7.374639\nK C Br N O\n2 2 2 4 8\ndirect\n0.328022 0.278892 0.127350 K\n0.671977 0.721109 0.872650 K\n0.952559 0.243085 0.537849 C\n0.047441 0.756917 0.462152 C\n0.796815 0.203473 0.711292 Br\n0.203184 0.796528 0.288709 Br\n0.822474 0.638335 0.369422 N\n0.177525 0.361666 0.630578 N\n0.834137 0.158926 0.323753 N\n0.165862 0.841075 0.676248 N\n0.272900 0.421441 0.825464 O\n0.714947 0.587805 0.473432 O\n0.727099 0.578560 0.174537 O\n0.371862 0.945516 0.741801 O\n0.628137 0.054485 0.258199 O\n0.285052 0.412196 0.526569 O\n0.924616 0.179103 0.194245 O\n0.075383 0.820898 0.805756 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"K",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-K-N-O",
"density": 2.7224506667368464,
"density_atomic": 0.06616096482719261,
"volume": 272.06374706013776,
"volume_molar": 9.102256558273254,
"formula_full": "K2 C2 Br2 N4 O8",
"formula_reduced": "KCBr(NO2)2",
"formula_anonymous": "ABCD2E4",
"energy_above_hull": 3.234801400555555,
"spacegroup": 2
},
{
"id": "jvasp-86130",
"created_at": "2022-09-04T14:35:53.720913Z",
"updated_at": "2022-09-04T14:35:53.720928Z",
"structure_string": "K2 Hg2 C4 I2 N4\n1.0\n4.376511 0.000000 0.000000\n-2.188256 8.057339 0.000000\n0.000000 -0.000000 9.700226\nK Hg C I N\n2 2 4 2 4\ndirect\n0.764126 0.528254 0.750000 K\n0.235873 0.471746 0.250000 K\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.877261 0.754526 0.057038 C\n0.122738 0.245474 0.942963 C\n0.122738 0.245474 0.557038 C\n0.877261 0.754526 0.442963 C\n0.553926 0.107852 0.250000 I\n0.446073 0.892149 0.750000 I\n0.807230 0.614463 0.087364 N\n0.192768 0.385537 0.587364 N\n0.807230 0.614463 0.412636 N\n0.192768 0.385537 0.912636 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
"K",
"Hg",
"C",
"I",
"N"
],
"chemical_system": "C-Hg-I-K-N",
"density": 4.064483889258924,
"density_atomic": 0.04092856539388873,
"volume": 342.05938725842606,
"volume_molar": 14.713784131068515,
"formula_full": "K2 Hg2 C4 I2 N4",
"formula_reduced": "KHgC2IN2",
"formula_anonymous": "ABCD2E2",
"energy_above_hull": 3.160545053571429,
"spacegroup": 63
},
{
"id": "jvasp-90000",
"created_at": "2022-09-04T14:36:06.952003Z",
"updated_at": "2022-09-04T14:36:06.952013Z",
"structure_string": "Ba2 Mn2 Se2 O1 F2\n1.0\n4.286519 -0.000000 -0.000000\n-0.000000 4.286519 -0.000000\n-2.143259 -2.143259 9.817140\nBa Mn Se O F\n2 2 2 1 2\ndirect\n0.329683 0.329683 0.659365 Ba\n0.670317 0.670317 0.340635 Ba\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.907257 0.907257 0.814513 Se\n0.092743 0.092743 0.185487 Se\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
"nsites": 9,
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"elements": [
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}