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{
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"results": [
{
"id": "jvasp-30308",
"created_at": "2022-09-04T14:38:29.869911Z",
"updated_at": "2022-09-04T14:38:29.869931Z",
"structure_string": "Na4 Dy2 P2 C2 O14\n1.0\n9.393520 0.000000 -0.193788\n0.000000 6.972251 0.000000\n0.014736 0.000000 5.028516\nNa Dy P C O\n4 2 2 2 14\ndirect\n0.208504 0.488108 0.233576 Na\n0.208504 0.011891 0.233576 Na\n0.791497 0.511891 0.766424 Na\n0.791497 0.988108 0.766424 Na\n0.374876 0.750000 0.771703 Dy\n0.625124 0.250000 0.228297 Dy\n0.411528 0.250000 0.695567 P\n0.588472 0.750000 0.304433 P\n0.082745 0.750000 0.730700 C\n0.917255 0.250000 0.269301 C\n0.829525 0.250000 0.472092 O\n0.654688 0.931979 0.185020 O\n0.654688 0.568021 0.185020 O\n0.576639 0.250000 0.755457 O\n0.604582 0.750000 0.613277 O\n0.395418 0.250000 0.386723 O\n0.147119 0.750000 0.963696 O\n0.345313 0.431979 0.814981 O\n0.345313 0.068021 0.814981 O\n0.170475 0.750000 0.527909 O\n0.852881 0.250000 0.036304 O\n0.050481 0.250000 0.300742 O\n0.423362 0.750000 0.244543 O\n0.949519 0.750000 0.699259 O\n",
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"formula_full": "Na4 Dy2 P2 C2 O14",
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{
"id": "jvasp-34754",
"created_at": "2022-09-04T14:38:31.881178Z",
"updated_at": "2022-09-04T14:38:31.881197Z",
"structure_string": "K2 Fe1 Co1 C6 N6\n1.0\n6.147175 -0.000000 3.549073\n2.049059 5.795612 3.549073\n-0.000000 -0.000000 7.098146\nK Fe Co C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Co\n0.187206 0.812794 0.187205 C\n0.812794 0.187206 0.812795 C\n0.187206 0.812794 0.812795 C\n0.812794 0.812794 0.187205 C\n0.812794 0.187206 0.187206 C\n0.187206 0.187206 0.812795 C\n0.695640 0.695640 0.304359 N\n0.304359 0.695640 0.695641 N\n0.695640 0.304359 0.695641 N\n0.304359 0.695640 0.304359 N\n0.695640 0.304359 0.304359 N\n0.304359 0.304359 0.695641 N\n",
"nsites": 16,
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"elements": [
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"Fe",
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"C",
"N"
],
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"density": 2.2922039433687282,
"density_atomic": 0.06327034094306952,
"volume": 252.88310069953243,
"volume_molar": 9.518110176486493,
"formula_full": "K2 Fe1 Co1 C6 N6",
"formula_reduced": "K2FeCo(CN)6",
"formula_anonymous": "ABC2D6E6",
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"spacegroup": 225
},
{
"id": "jvasp-44541",
"created_at": "2022-09-04T14:38:31.932221Z",
"updated_at": "2022-09-04T14:38:31.932230Z",
"structure_string": "K6 Be2 P2 C2 O14\n1.0\n0.000000 5.275826 0.021828\n8.063250 0.000000 0.000000\n0.000000 -0.665200 -8.970031\nK Be P C O\n6 2 2 2 14\ndirect\n0.203101 0.750000 0.079916 K\n0.737282 0.982398 0.296514 K\n0.737282 0.517602 0.296514 K\n0.262719 0.482398 0.703486 K\n0.262719 0.017602 0.703486 K\n0.796900 0.250000 0.920083 K\n0.211098 0.250000 0.372690 Be\n0.788903 0.750000 0.627310 Be\n0.736669 0.250000 0.561880 P\n0.263331 0.750000 0.438119 P\n0.341136 0.250000 0.101862 C\n0.658865 0.750000 0.898138 C\n0.428547 0.750000 0.844179 O\n0.758783 0.091311 0.655461 O\n0.758783 0.408689 0.655461 O\n0.471624 0.250000 0.468739 O\n0.046071 0.750000 0.548856 O\n0.953930 0.250000 0.451144 O\n0.718929 0.750000 0.040519 O\n0.241218 0.591311 0.344539 O\n0.241218 0.908689 0.344539 O\n0.571454 0.250000 0.155820 O\n0.156893 0.250000 0.195004 O\n0.843107 0.750000 0.804996 O\n0.528376 0.750000 0.531261 O\n0.281072 0.250000 0.959481 O\n",
"nsites": 26,
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"elements": [
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"density_atomic": 0.06815725405016493,
"volume": 381.47076730619966,
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"formula_full": "K6 Be2 P2 C2 O14",
"formula_reduced": "K3BePCO7",
"formula_anonymous": "ABCD3E7",
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},
{
"id": "jvasp-116892",
"created_at": "2022-09-04T14:38:34.729084Z",
"updated_at": "2022-09-04T14:38:34.729110Z",
"structure_string": "Na5 Ni2 P2 C2 O14\n1.0\n6.472785 -0.000000 0.000000\n0.000000 5.084320 0.121404\n-0.000000 -0.045407 8.855976\nNa Ni P C O\n5 2 2 2 14\ndirect\n0.262732 0.240202 0.257030 Na\n0.737268 0.240202 0.257030 Na\n0.753687 0.756425 0.741540 Na\n0.246312 0.756425 0.741540 Na\n-0.000000 0.228743 0.923297 Na\n-0.000000 0.777272 0.350869 Ni\n0.500000 0.221785 0.653381 Ni\n-0.000000 0.295063 0.580915 P\n0.500000 0.707113 0.420595 P\n-0.000000 0.720185 0.067962 C\n0.500000 0.280675 0.927216 C\n-0.000000 0.600059 0.553951 O\n0.500000 0.483215 0.834289 O\n0.187562 0.217727 0.683085 O\n0.812437 0.217727 0.683085 O\n0.500000 0.849295 0.572818 O\n0.500000 0.400926 0.454424 O\n-0.000000 0.944146 0.137491 O\n0.691896 0.778604 0.323836 O\n0.308104 0.778604 0.323836 O\n-0.000000 0.507925 0.150963 O\n0.500000 0.055132 0.855880 O\n0.500000 0.294241 0.068474 O\n-0.000000 0.157425 0.428537 O\n-0.000000 0.713931 0.922912 O\n",
"nsites": 25,
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],
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"density": 3.089384607989215,
"density_atomic": 0.0857682111409479,
"volume": 291.483285793568,
"volume_molar": 7.021413504944699,
"formula_full": "Na5 Ni2 P2 C2 O14",
"formula_reduced": "Na5Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
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},
{
"id": "jvasp-45139",
"created_at": "2022-09-04T14:38:33.770286Z",
"updated_at": "2022-09-04T14:38:33.770314Z",
"structure_string": "Na6 Mn2 As2 C2 O14\n1.0\n0.000000 5.174364 -0.030519\n6.893665 0.000000 0.000000\n0.000000 0.009540 -9.214777\nNa Mn As C O\n6 2 2 2 14\ndirect\n0.239741 0.749999 0.081229 Na\n0.755060 0.001701 0.250237 Na\n0.755060 0.498299 0.250237 Na\n0.244939 0.501701 0.749763 Na\n0.244939 -0.001701 0.749763 Na\n0.760258 0.250000 0.918771 Na\n0.222968 0.250000 0.354005 Mn\n0.777031 0.749999 0.645995 Mn\n0.694395 0.250000 0.588012 As\n0.305604 0.749999 0.411989 As\n0.264531 0.250000 0.056380 C\n0.735468 0.749999 0.943621 C\n0.529171 0.749999 0.863947 O\n0.777686 0.053035 0.693253 O\n0.777686 0.446965 0.693253 O\n0.361382 0.250000 0.567635 O\n0.173939 0.749999 0.583446 O\n0.826061 0.250000 0.416554 O\n0.716399 0.749999 0.084053 O\n0.222313 0.553034 0.306747 O\n0.222313 0.946965 0.306747 O\n0.470828 0.250000 0.136054 O\n0.038405 0.250000 0.118752 O\n0.961594 0.749999 0.881248 O\n0.638617 0.749999 0.432366 O\n0.283600 0.250000 0.915947 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "As-C-Mn-Na-O",
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"density_atomic": 0.07910137242804145,
"volume": 328.69214783412525,
"volume_molar": 7.613193772937813,
"formula_full": "Na6 Mn2 As2 C2 O14",
"formula_reduced": "Na3MnAsCO7",
"formula_anonymous": "ABCD3E7",
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},
{
"id": "jvasp-116775",
"created_at": "2022-09-04T14:38:45.162857Z",
"updated_at": "2022-09-04T14:38:45.162879Z",
"structure_string": "Sr2 Ca2 Ni2 P4 O16\n1.0\n5.534365 0.023110 -1.127025\n-1.504257 6.297415 -2.261725\n0.056290 0.017548 9.292460\nSr Ca Ni P O\n2 2 2 4 16\ndirect\n0.271276 0.805053 0.067342 Sr\n0.728723 0.194948 0.932658 Sr\n0.016985 0.422814 0.663515 Ca\n-0.016986 0.577188 0.336485 Ca\n0.645270 0.850512 0.557783 Ni\n0.354729 0.149489 0.442217 Ni\n0.156494 0.968293 0.703161 P\n0.843505 0.031708 0.296839 P\n0.385253 0.418112 0.225413 P\n0.614746 0.581889 0.774587 P\n0.357415 0.199173 0.241974 O\n0.633012 0.962117 0.371072 O\n0.589764 0.408431 0.609461 O\n0.410235 0.591570 0.390539 O\n0.143328 0.432150 0.118979 O\n0.735927 0.002632 0.125948 O\n0.264072 -0.002631 0.874053 O\n0.642584 0.800828 0.758026 O\n0.010837 0.735682 0.596889 O\n0.391646 0.538446 0.840896 O\n0.953485 0.101798 0.693423 O\n0.046514 0.898203 0.306577 O\n0.608353 0.461556 0.159104 O\n0.856671 0.567851 0.881022 O\n0.989162 0.264319 0.403111 O\n0.366987 0.037884 0.628928 O\n",
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"volume_molar": 7.523775856603701,
"formula_full": "Sr2 Ca2 Ni2 P4 O16",
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{
"id": "jvasp-119527",
"created_at": "2022-09-04T14:38:35.003812Z",
"updated_at": "2022-09-04T14:38:35.003842Z",
"structure_string": "La2 Mg2 Fe2 Ni2 O12\n1.0\n5.237982 -0.020401 0.001268\n0.037470 7.474937 -0.023814\n-0.001207 0.017385 5.376351\nLa Mg Fe Ni O\n2 2 2 2 12\ndirect\n0.994233 0.249871 0.032073 La\n0.494240 0.749839 0.467919 La\n0.528906 0.248462 0.556742 Mg\n0.028925 0.748552 0.943276 Mg\n0.502194 0.500972 0.997047 Fe\n0.002221 0.000974 0.502947 Fe\n0.001931 0.498865 0.498724 Ni\n0.501950 0.998857 0.001289 Ni\n0.766738 0.054906 0.756307 O\n0.266606 0.554956 0.743803 O\n0.431300 0.254693 0.954866 O\n0.931312 0.754703 0.545127 O\n0.698206 0.054513 0.301999 O\n0.128101 0.244513 0.486268 O\n0.687589 0.443256 0.292887 O\n0.187590 0.943275 0.207065 O\n0.260883 0.949910 0.738748 O\n0.628119 0.744494 0.013725 O\n0.198208 0.554531 0.198063 O\n0.760743 0.449863 0.761134 O\n",
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"elements": [
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"formula_full": "La2 Mg2 Fe2 Ni2 O12",
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{
"id": "jvasp-46733",
"created_at": "2022-09-04T14:38:31.757316Z",
"updated_at": "2022-09-04T14:38:31.757344Z",
"structure_string": "Li4 Mn1 Co3 P4 O16\n1.0\n0.000000 4.712473 -0.009603\n5.950077 0.000000 0.000000\n0.000000 0.013635 -10.254048\nLi Mn Co P O\n4 1 3 4 16\ndirect\n0.996432 0.250697 0.996317 Li\n0.996432 0.749304 0.996317 Li\n0.502465 0.747917 0.503364 Li\n0.502465 0.252084 0.503364 Li\n0.018688 0.000000 0.279389 Mn\n0.979767 0.500000 0.723134 Co\n0.519900 0.500000 0.219645 Co\n0.477071 0.000000 0.778173 Co\n0.085854 0.500000 0.408044 P\n0.419065 0.500000 0.905294 P\n0.576005 0.000000 0.089333 P\n0.920368 0.000000 0.597846 P\n0.225577 0.705339 0.336382 O\n0.245278 0.000000 0.597299 O\n0.251208 0.000000 0.090899 O\n0.283402 0.293386 0.832625 O\n0.283402 0.706615 0.832625 O\n0.289419 0.500000 0.044664 O\n0.707033 0.000000 0.950316 O\n0.784486 0.207288 0.669644 O\n0.709929 0.207072 0.161881 O\n0.744037 0.500000 0.904207 O\n0.760912 0.500000 0.404400 O\n0.784486 0.792712 0.669644 O\n0.225577 0.294661 0.336382 O\n0.791965 0.000000 0.458534 O\n0.709929 0.792928 0.161881 O\n0.208830 0.500000 0.548396 O\n",
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],
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"formula_full": "Li4 Mn1 Co3 P4 O16",
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},
{
"id": "jvasp-116771",
"created_at": "2022-09-04T14:38:45.520195Z",
"updated_at": "2022-09-04T14:38:45.520222Z",
"structure_string": "La2 Mn2 Zn2 Fe2 O12\n1.0\n5.473068 0.000096 -0.000035\n0.000105 5.272940 -0.006828\n-0.000016 0.013985 7.536287\nLa Mn Zn Fe O\n2 2 2 2 12\ndirect\n0.005267 0.991840 0.250022 La\n0.494698 0.492165 0.750022 La\n0.500673 0.000578 0.499889 Mn\n0.999326 0.500503 -0.000109 Mn\n0.503620 0.529284 0.250268 Zn\n0.996382 0.029305 0.750277 Zn\n0.500992 0.000678 0.000433 Fe\n0.999003 0.500569 0.500425 Fe\n0.732278 0.735642 0.444203 O\n0.767680 0.235720 0.944184 O\n0.763259 0.228242 0.555413 O\n0.503004 0.927673 0.745253 O\n0.498102 0.139894 0.254982 O\n0.224048 0.226808 0.944377 O\n0.271168 0.719301 0.055131 O\n0.228865 0.219365 0.555144 O\n0.736758 0.728218 0.055410 O\n0.001901 0.639915 0.754987 O\n0.275916 0.726810 0.444441 O\n0.997052 0.427505 0.245252 O\n",
"nsites": 20,
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],
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{
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"created_at": "2022-09-04T14:38:44.972279Z",
"updated_at": "2022-09-04T14:38:44.972304Z",
"structure_string": "K1 Nb4 Ag1 P2 S20\n1.0\n6.862990 -0.085378 1.683178\n0.072566 7.130391 0.051369\n-0.046977 -0.004076 13.067677\nK Nb Ag P S\n1 4 1 2 20\ndirect\n0.575119 0.497952 0.418166 K\n0.003989 0.070075 0.894425 Nb\n0.994831 0.935452 0.105596 Nb\n0.003292 0.064548 0.605987 Nb\n0.996505 0.930385 0.396955 Nb\n0.506581 0.501605 0.996532 Ag\n0.789052 0.394866 0.774447 P\n0.207472 0.607340 0.222090 P\n0.452156 0.450371 0.190520 S\n0.958209 0.430937 0.882423 S\n0.034736 0.573017 0.116874 S\n0.282460 0.903913 0.480957 S\n0.232072 0.172286 0.434630 S\n0.715779 0.086009 0.523676 S\n0.544574 0.549798 0.803722 S\n0.768927 0.816763 0.567919 S\n0.221814 0.184380 0.008952 S\n0.287445 0.917840 0.951599 S\n0.869553 0.150209 0.268761 S\n0.132683 0.852165 0.735452 S\n0.953609 0.427357 0.621653 S\n0.711615 0.088034 0.049392 S\n0.260834 0.897147 0.217213 S\n0.738209 0.103266 0.783382 S\n0.737473 0.889593 0.283117 S\n0.260592 0.115215 0.716829 S\n0.776559 0.821597 0.991524 S\n0.052459 0.567667 0.376914 S\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "K1 Nb4 Ag1 P2 S20",
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{
"id": "jvasp-33304",
"created_at": "2022-09-04T14:38:34.071449Z",
"updated_at": "2022-09-04T14:38:34.071471Z",
"structure_string": "Cu1 Sn1 H12 N2 O6\n1.0\n5.567287 -0.100710 -0.305605\n-2.121123 6.433978 -0.231771\n0.036843 -0.005768 4.839188\nCu Sn H N O\n1 1 12 2 6\ndirect\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Sn\n0.666274 0.592465 0.717191 H\n0.333726 0.407535 0.282810 H\n0.703855 0.381889 0.555941 H\n0.522671 0.353729 0.821901 H\n0.477330 0.646271 0.178101 H\n0.296146 0.618111 0.444061 H\n0.704503 0.942217 0.573449 H\n0.645197 0.118990 0.236136 H\n0.354803 0.881010 0.763866 H\n0.007999 0.245732 0.603441 H\n0.992002 0.754268 0.396561 H\n0.295497 0.057783 0.426553 H\n0.688770 0.448067 0.746137 N\n0.311231 0.551934 0.253865 N\n0.665347 0.875616 0.753101 O\n0.898310 0.716840 0.210335 O\n0.101690 0.283160 0.789667 O\n0.823914 0.129215 0.294373 O\n0.176087 0.870785 0.705629 O\n0.334654 0.124384 0.246900 O\n",
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"nelements": 5,
"elements": [
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],
"chemical_system": "Cu-H-N-O-Sn",
"density": 3.0670057851551125,
"density_atomic": 0.12763453756315532,
"volume": 172.36713839397976,
"volume_molar": 4.7182689536679385,
"formula_full": "Cu1 Sn1 H12 N2 O6",
"formula_reduced": "CuSnH12(NO3)2",
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"energy_above_hull": 3.1746795295454544,
"spacegroup": 2
},
{
"id": "jvasp-9469",
"created_at": "2022-09-04T14:38:29.848178Z",
"updated_at": "2022-09-04T14:38:29.848201Z",
"structure_string": "Ba2 Y1 Tl1 V2 O7\n1.0\n3.923462 -0.013822 -0.001472\n0.013844 3.926082 -0.003315\n0.004017 0.011612 12.843108\nBa Y Tl V O\n2 1 1 2 7\ndirect\n0.499971 0.486606 0.191957 Ba\n0.499979 0.486531 0.808067 Ba\n0.500095 0.477507 0.500000 Y\n-0.000179 0.047050 0.000012 Tl\n0.000066 -0.022026 0.367203 V\n0.000078 -0.022065 0.632795 V\n-0.000008 -0.023794 0.221257 O\n0.500068 -0.024196 0.388223 O\n0.000080 0.477075 0.388181 O\n0.000107 0.477020 0.611805 O\n0.499670 0.688393 0.000004 O\n0.500066 -0.024231 0.611767 O\n0.000006 -0.023871 0.778736 O\n",
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"elements": [
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],
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"density_atomic": 0.06571108280393544,
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"volume_molar": 9.16457392426249,
"formula_full": "Ba2 Y1 Tl1 V2 O7",
"formula_reduced": "Ba2YTlV2O7",
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]
}