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{
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"structure_string": "K4 Cd2 P4 O14\n1.0\n5.447859 0.000008 1.228236\n2.617816 4.883496 1.084747\n0.016454 -0.024533 12.621409\nK Cd P O\n4 2 4 14\ndirect\n0.945748 0.870376 0.829047 K\n0.054251 0.129626 0.170953 K\n0.645174 0.629622 0.670953 K\n0.354826 0.370380 0.329047 K\n0.500000 0.500001 0.000000 Cd\n-0.000001 0.000000 0.500000 Cd\n0.687441 0.683151 0.370428 P\n0.258980 0.183148 0.870428 P\n0.741019 0.816854 0.129572 P\n0.312558 0.316851 0.629573 P\n0.416172 0.345591 0.863822 O\n0.788319 0.773626 0.449099 O\n0.374412 0.845598 0.363821 O\n0.202605 0.627684 0.622483 O\n0.211680 0.226376 0.550902 O\n0.797395 0.372318 0.377518 O\n0.547227 0.127686 0.122483 O\n0.583827 0.654411 0.136178 O\n0.452772 0.872316 0.877518 O\n0.845059 0.749999 0.250002 O\n0.988964 0.273627 0.949098 O\n0.154940 0.250003 0.749999 O\n0.011035 0.726375 0.050903 O\n0.625587 0.154404 0.636180 O\n",
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"structure_string": "Na4 Si2 O6\n1.0\n4.842218 -0.000000 0.000000\n-0.000000 5.286294 -3.045706\n0.000000 -0.001681 6.107527\nNa Si O\n4 2 6\ndirect\n0.502070 0.504004 0.331425 Na\n0.502070 0.172578 0.668575 Na\n0.002070 0.495995 0.668575 Na\n0.002070 0.827421 0.331425 Na\n0.539274 0.841060 -0.000001 Si\n0.039274 0.158939 -0.000000 Si\n0.378459 0.086805 -0.000000 O\n0.878459 0.913194 -0.000001 O\n0.482365 0.580142 0.739118 O\n0.982365 0.419858 0.260881 O\n0.482365 0.841023 0.260881 O\n0.982365 0.158976 0.739119 O\n",
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{
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"created_at": "2022-09-04T14:35:42.824289Z",
"updated_at": "2022-09-04T14:35:42.824320Z",
"structure_string": "Zn20 S20\n1.0\n3.840973 0.000000 -0.000000\n-1.920487 3.326381 0.000000\n0.000000 -0.000000 62.803735\nZn S\n20 20\ndirect\n0.333332 0.666667 0.050048 Zn\n0.000000 0.000000 0.750090 Zn\n0.333332 0.666667 0.199974 Zn\n0.333332 0.666667 0.849993 Zn\n0.000000 0.000000 0.149998 Zn\n0.000000 0.000000 0.899950 Zn\n0.333332 0.666667 0.400032 Zn\n0.000000 0.000000 0.449992 Zn\n0.000000 0.000000 0.000090 Zn\n0.666666 0.333333 0.600053 Zn\n0.666666 0.333333 0.249946 Zn\n0.000000 0.000000 0.649982 Zn\n0.666666 0.333333 0.100025 Zn\n0.666666 0.333333 0.950001 Zn\n0.666666 0.333333 0.499947 Zn\n0.666666 0.333333 0.350086 Zn\n0.000000 0.000000 0.300001 Zn\n0.333332 0.666667 0.700018 Zn\n0.666666 0.333333 0.800034 Zn\n0.333332 0.666667 0.549985 Zn\n0.333332 0.666667 0.237443 S\n0.000000 0.000000 0.487453 S\n0.666666 0.333333 0.987547 S\n0.000000 0.000000 0.687436 S\n0.666666 0.333333 0.637497 S\n0.666666 0.333333 0.137492 S\n0.333332 0.666667 0.737556 S\n0.666666 0.333333 0.537403 S\n0.666666 0.333333 0.387536 S\n0.333332 0.666667 0.587523 S\n0.000000 0.000000 0.037544 S\n0.333332 0.666667 0.087517 S\n0.666666 0.333333 0.287409 S\n0.333332 0.666667 0.887455 S\n0.000000 0.000000 0.937410 S\n0.666666 0.333333 0.837495 S\n0.000000 0.000000 0.337546 S\n0.333332 0.666667 0.437494 S\n0.000000 0.000000 0.787538 S\n0.000000 0.000000 0.187466 S\n",
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{
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"structure_string": "Pb1\n1.0\n3.069878 0.000002 1.772397\n1.023294 2.894308 1.772397\n0.000002 0.000001 3.544790\nPb\n1\ndirect\n-0.000000 0.000000 0.000000 Pb\n",
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{
"id": "jvasp-9610",
"created_at": "2022-09-04T14:38:13.809624Z",
"updated_at": "2022-09-04T14:38:13.809652Z",
"structure_string": "Na4 C4 O8\n1.0\n0.000000 3.427627 -0.046185\n5.290716 0.000000 0.000000\n0.000000 -0.528310 -10.379735\nNa C O\n4 4 8\ndirect\n0.697073 0.556495 0.144476 Na\n0.302928 0.056495 0.355524 Na\n0.302928 0.443506 0.855525 Na\n0.697073 0.943506 0.644476 Na\n0.886458 0.542926 0.436265 C\n0.113543 0.042926 0.063736 C\n0.113543 0.457075 0.563736 C\n0.886458 0.957075 0.936265 C\n0.829443 0.121793 0.849079 O\n0.170559 0.621793 0.650922 O\n0.170559 0.878208 0.150922 O\n0.829443 0.378207 0.349079 O\n0.775757 0.729128 0.930164 O\n0.224244 0.229127 0.569837 O\n0.224244 0.270873 0.069837 O\n0.775757 0.770873 0.430164 O\n",
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{
"id": "jvasp-96101",
"created_at": "2022-09-04T14:35:46.700451Z",
"updated_at": "2022-09-04T14:35:46.700481Z",
"structure_string": "Si16 O32\n1.0\n4.346962 0.000000 0.000000\n-0.000000 12.349254 -0.000000\n0.000000 -0.000000 12.349254\nSi O\n16 32\ndirect\n0.741775 0.854693 0.522051 Si\n0.741775 0.022051 0.354693 Si\n0.258224 0.354693 0.022051 Si\n0.258224 0.854693 0.977949 Si\n0.258224 0.522051 0.854693 Si\n0.741775 0.145307 0.022051 Si\n0.741775 0.477949 0.145307 Si\n0.741775 0.645307 0.977949 Si\n0.741775 0.522051 0.645307 Si\n0.258224 0.977949 0.645307 Si\n0.741775 0.354693 0.477949 Si\n0.258224 0.145307 0.477949 Si\n0.258224 0.022051 0.145307 Si\n0.258224 0.645307 0.522051 Si\n0.258224 0.477949 0.354693 Si\n0.741775 0.977949 0.854693 Si\n0.124980 0.095736 0.595736 O\n0.124980 0.404264 0.904263 O\n0.500000 0.250000 0.498696 O\n0.000000 0.125474 0.125474 O\n0.500000 0.498696 0.250000 O\n0.000000 0.625474 0.874526 O\n0.875020 0.595736 0.095736 O\n0.500000 0.437589 0.062411 O\n0.124980 0.595736 0.404264 O\n0.875020 0.904263 0.404264 O\n0.000000 0.125474 0.374526 O\n0.500000 0.437589 0.437589 O\n0.500000 0.937589 0.562411 O\n0.875020 0.095736 0.904263 O\n0.000000 0.374526 0.374526 O\n0.500000 0.750000 0.501304 O\n0.500000 0.501304 0.750000 O\n0.500000 0.562411 0.937589 O\n0.500000 0.062411 0.437589 O\n0.000000 0.374526 0.125474 O\n0.500000 0.250000 0.001304 O\n0.500000 0.937589 0.937589 O\n0.000000 0.874526 0.625474 O\n0.000000 0.625474 0.625474 O\n0.500000 0.001304 0.250000 O\n0.500000 0.998696 0.750000 O\n0.500000 0.062411 0.062411 O\n0.500000 0.562411 0.562411 O\n0.000000 0.874526 0.874526 O\n0.124980 0.904263 0.095736 O\n0.500000 0.750000 0.998696 O\n0.875020 0.404264 0.595736 O\n",
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{
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"structure_string": "Sr4 Si4 N8\n1.0\n0.000000 5.539043 0.010519\n7.344466 0.000000 0.000000\n0.000000 -2.317197 -5.509421\nSr Si N\n4 4 8\ndirect\n0.323525 0.074274 0.660227 Sr\n0.176474 0.574275 0.339773 Sr\n0.676474 0.925726 0.339773 Sr\n0.823525 0.425726 0.660227 Sr\n0.930345 0.858121 0.892993 Si\n0.069653 0.141879 0.107007 Si\n0.569653 0.358121 0.107007 Si\n0.430346 0.641880 0.892993 Si\n0.111062 0.720308 0.783284 N\n0.388937 0.220308 0.216715 N\n0.888937 0.279693 0.216715 N\n0.611062 0.779693 0.783284 N\n0.919332 0.088463 0.791311 N\n0.419332 0.411537 0.791311 N\n0.080667 0.911538 0.208689 N\n0.580666 0.588463 0.208689 N\n",
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{
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"structure_string": "Li8 Ge2 O8\n1.0\n5.353182 -0.027324 0.000000\n-0.316625 5.343880 -0.000000\n-0.000000 -0.000000 6.087015\nLi Ge O\n8 2 8\ndirect\n0.124128 0.418655 0.749999 Li\n0.875873 0.581345 0.250000 Li\n0.160950 0.839051 0.000000 Li\n0.839051 0.160950 0.500000 Li\n0.839051 0.160950 0.000000 Li\n0.160950 0.839051 0.500000 Li\n0.581345 0.875873 0.250000 Li\n0.418655 0.124128 0.749999 Li\n0.340688 0.340688 0.250000 Ge\n0.659313 0.659313 0.749999 Ge\n0.731957 0.337803 0.749999 O\n0.203966 0.203966 0.004559 O\n0.796035 0.796035 0.504559 O\n0.203966 0.203966 0.495441 O\n0.796035 0.796035 0.995440 O\n0.662198 0.268043 0.250000 O\n0.337803 0.731957 0.749999 O\n0.268043 0.662198 0.250000 O\n",
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"structure_string": "Sr4 Ge2 S8\n1.0\n0.000000 6.743238 0.007358\n6.682849 0.000000 0.000000\n0.000000 -2.545574 -7.814259\nSr Ge S\n4 2 8\ndirect\n0.764943 0.750000 0.566569 Sr\n0.235058 0.250000 0.433431 Sr\n0.723675 0.750000 0.054799 Sr\n0.276325 0.250000 0.945200 Sr\n0.273861 0.750000 0.199354 Ge\n0.726140 0.250000 0.800645 Ge\n0.503666 0.505970 0.740385 S\n0.496335 0.005970 0.259615 S\n0.496335 0.494030 0.259615 S\n0.503666 0.994030 0.740385 S\n0.082001 0.750000 0.377654 S\n0.918000 0.250000 0.622346 S\n0.903500 0.250000 0.079558 S\n0.096500 0.750000 0.920442 S\n",
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"created_at": "2022-09-04T14:35:52.192547Z",
"updated_at": "2022-09-04T14:35:52.192572Z",
"structure_string": "H12 N4 O16\n1.0\n5.482903 0.000000 0.000000\n0.000000 8.678213 0.000000\n0.000000 0.000000 6.127824\nH N O\n12 4 16\ndirect\n0.588818 0.136244 0.884841 H\n0.342174 0.252563 0.913602 H\n0.626547 0.327974 0.879018 H\n0.842173 0.747437 0.086397 H\n0.126547 0.672026 0.120981 H\n0.088818 0.863755 0.115159 H\n0.842173 0.752563 0.586397 H\n0.126547 0.827974 0.620981 H\n0.088818 0.636244 0.615158 H\n0.626547 0.172026 0.379019 H\n0.588818 0.363755 0.384841 H\n0.342174 0.247437 0.413602 H\n0.518544 0.906036 0.700951 N\n0.018545 0.093964 0.299048 N\n0.018545 0.406036 0.799048 N\n0.518544 0.593964 0.200951 N\n0.025666 0.760406 0.054143 O\n0.525666 0.239594 0.945856 O\n0.062190 0.222165 0.389629 O\n0.562190 0.777835 0.610371 O\n0.562190 0.722165 0.110371 O\n0.062190 0.277835 0.889629 O\n0.191864 0.015212 0.219402 O\n0.691864 0.984788 0.780597 O\n0.191864 0.484788 0.719402 O\n0.801271 0.044177 0.287693 O\n0.301271 0.955823 0.712306 O\n0.301271 0.544177 0.212307 O\n0.801271 0.455823 0.787693 O\n0.025666 0.739594 0.554143 O\n0.691864 0.515212 0.280598 O\n0.525666 0.260406 0.445856 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.845855500787874,
"density_atomic": 0.1097495699241826,
"volume": 291.57289656903714,
"volume_molar": 5.487165702936447,
"formula_full": "H12 N4 O16",
"formula_reduced": "H3NO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 3.19313090625,
"spacegroup": 33
}
]
}