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{
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"results": [
{
"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,
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"volume_molar": 12.586129173422712,
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{
"id": "jvasp-85955",
"created_at": "2022-09-04T14:36:07.218237Z",
"updated_at": "2022-09-04T14:36:07.218254Z",
"structure_string": "Hg2 C2 S2 O6 F6\n1.0\n5.063436 -0.023830 -0.648383\n-0.398868 5.220199 -0.398288\n-0.083572 0.333487 9.881507\nHg C S O F\n2 2 2 6 6\ndirect\n0.168195 0.133207 0.587181 Hg\n0.831805 0.866794 0.412820 Hg\n0.335397 0.238912 0.126831 C\n0.664604 0.761088 0.873169 C\n0.355123 0.434359 0.290239 S\n0.644877 0.565642 0.709761 S\n0.082863 0.476359 0.304729 O\n0.917137 0.523642 0.695271 O\n0.507774 0.719654 0.607604 O\n0.515222 0.669029 0.262339 O\n0.484779 0.330971 0.737661 O\n0.492227 0.280347 0.392397 O\n0.169301 0.028930 0.132711 F\n0.579382 0.167386 0.112291 F\n0.243357 0.370949 0.019268 F\n0.830700 -0.028929 0.867289 F\n0.756643 0.629052 0.980733 F\n0.420618 0.832615 0.887710 F\n",
"nsites": 18,
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"elements": [
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"density": 4.439509380027439,
"density_atomic": 0.0688150678771684,
"volume": 261.57062043634306,
"volume_molar": 8.751194971934392,
"formula_full": "Hg2 C2 S2 O6 F6",
"formula_reduced": "HgCS(OF)3",
"formula_anonymous": "ABCD3E3",
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{
"id": "jvasp-88522",
"created_at": "2022-09-04T14:35:55.559712Z",
"updated_at": "2022-09-04T14:35:55.559743Z",
"structure_string": "Ba1 Al3 P2 H2 O14\n1.0\n5.344648 3.229111 -3.551498\n-5.344648 3.229111 3.551498\n0.224289 0.000000 7.447078\nBa Al P H O\n1 3 2 2 14\ndirect\n0.000579 -0.000579 0.001257 Ba\n0.000582 0.999417 0.501255 Al\n0.500582 0.999416 0.501249 Al\n0.000583 0.499418 0.501249 Al\n0.276811 0.723188 0.882192 P\n0.724352 0.275647 0.120307 P\n0.326574 0.673425 0.348422 H\n0.674578 0.325422 0.654051 H\n0.024913 0.214846 0.593314 O\n0.785153 0.975087 0.593314 O\n0.688299 0.311701 0.534145 O\n0.312864 0.687135 0.468342 O\n0.882066 0.500345 0.209632 O\n0.499654 0.117933 0.209632 O\n0.134376 0.865623 0.782811 O\n0.119097 0.498491 0.792864 O\n0.866790 0.133210 0.219698 O\n0.976258 0.783986 0.409200 O\n0.655143 0.344857 0.881554 O\n0.346022 0.653978 0.120947 O\n0.501508 0.880902 0.792864 O\n0.216014 0.023741 0.409200 O\n",
"nsites": 22,
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"elements": [
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"P",
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],
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"density_atomic": 0.08390714572470069,
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"volume_molar": 7.177148868534561,
"formula_full": "Ba1 Al3 P2 H2 O14",
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{
"id": "jvasp-88718",
"created_at": "2022-09-04T14:36:01.457956Z",
"updated_at": "2022-09-04T14:36:01.457981Z",
"structure_string": "Rb2 Bi2 C8 S8 N8\n1.0\n6.459106 0.000000 0.000000\n0.000000 7.661090 0.000000\n0.000000 0.000000 11.137638\nRb Bi C S N\n2 2 8 8 8\ndirect\n0.658673 0.000000 0.500000 Rb\n0.341328 0.500000 0.000000 Rb\n0.003163 0.000000 0.000000 Bi\n-0.003163 0.500000 0.500000 Bi\n0.557732 0.539496 0.633313 C\n0.115199 0.799593 0.743253 C\n0.557732 0.460504 0.366687 C\n0.442268 0.039496 0.866687 C\n0.115199 0.200407 0.256747 C\n0.442268 0.960504 0.133313 C\n0.884801 0.700407 0.243253 C\n0.884801 0.299593 0.756747 C\n0.629217 0.086980 0.173510 S\n0.370784 0.586980 0.326490 S\n0.847429 0.658541 0.102368 S\n0.847429 0.341459 0.897632 S\n0.152572 0.158541 0.397632 S\n0.152572 0.841459 0.602369 S\n0.370784 0.413020 0.673510 S\n0.629217 0.913020 0.826490 S\n0.089368 0.773216 0.847368 N\n0.910633 0.726784 0.347368 N\n0.700853 0.372173 0.396587 N\n0.700853 0.627827 0.603413 N\n0.299148 0.127827 0.896587 N\n0.910633 0.273216 0.652633 N\n0.089368 0.226784 0.152632 N\n0.299148 0.872173 0.103413 N\n",
"nsites": 28,
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"elements": [
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"Bi",
"C",
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"N"
],
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"density": 3.174318374762096,
"density_atomic": 0.05080447374029257,
"volume": 551.132566457301,
"volume_molar": 11.85356390223543,
"formula_full": "Rb2 Bi2 C8 S8 N8",
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},
{
"id": "jvasp-97868",
"created_at": "2022-09-04T14:36:07.842970Z",
"updated_at": "2022-09-04T14:36:07.842997Z",
"structure_string": "Ca4 As6 Pb6 Cl2 O24\n1.0\n10.290352 -0.000000 0.000000\n-5.145176 8.911707 -0.000000\n-0.000000 -0.000000 7.126711\nCa As Pb Cl O\n4 6 6 2 24\ndirect\n0.666667 0.333333 0.505421 Ca\n0.333333 0.666667 0.494579 Ca\n0.666667 0.333333 0.994579 Ca\n0.333333 0.666667 0.005421 Ca\n0.608570 0.030703 0.250000 As\n0.030703 0.422133 0.750000 As\n0.577866 0.608570 0.750000 As\n0.391430 0.969297 0.750000 As\n0.969296 0.577867 0.250000 As\n0.422133 0.391430 0.250000 As\n0.259130 0.021701 0.250000 Pb\n0.740870 0.978299 0.750000 Pb\n0.978298 0.237429 0.250000 Pb\n0.021701 0.762572 0.750000 Pb\n0.237429 0.259130 0.750000 Pb\n0.762571 0.740870 0.250000 Pb\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.844088 0.365992 0.750000 O\n0.908314 0.634162 0.442790 O\n0.616992 0.470829 0.250000 O\n0.365838 0.274152 0.057210 O\n0.478096 0.844089 0.250000 O\n0.853836 0.383008 0.250000 O\n0.091686 0.365838 0.942790 O\n0.274152 0.908315 0.557210 O\n0.634162 0.725848 0.557210 O\n0.155911 0.634008 0.250000 O\n0.634162 0.725848 0.942790 O\n0.725848 0.091686 0.057210 O\n0.383007 0.529172 0.750000 O\n0.146164 0.616993 0.750000 O\n0.634008 0.478097 0.750000 O\n0.274152 0.908315 0.942790 O\n0.091686 0.365838 0.557210 O\n0.470828 0.853836 0.750000 O\n0.908314 0.634162 0.057210 O\n0.725848 0.091686 0.442790 O\n0.529171 0.146164 0.250000 O\n0.365838 0.274152 0.442790 O\n0.365992 0.521904 0.250000 O\n0.521903 0.155912 0.750000 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
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"As",
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],
"chemical_system": "As-Ca-Cl-O-Pb",
"density": 5.863974244512392,
"density_atomic": 0.0642641862285365,
"volume": 653.552195473844,
"volume_molar": 9.370912655120295,
"formula_full": "Ca4 As6 Pb6 Cl2 O24",
"formula_reduced": "Ca2As3Pb3ClO12",
"formula_anonymous": "AB2C3D3E12",
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"spacegroup": 176
},
{
"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": [
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],
"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",
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},
{
"id": "jvasp-97668",
"created_at": "2022-09-04T14:36:04.979486Z",
"updated_at": "2022-09-04T14:36:04.979510Z",
"structure_string": "Li2 H40 C16 Br2 O8\n1.0\n6.312638 3.890178 -0.578819\n-6.312638 3.890178 0.578819\n0.226929 0.000000 11.929482\nLi H C Br O\n2 40 16 2 8\ndirect\n0.934295 0.934294 0.750000 Li\n0.065706 0.065706 0.250000 Li\n0.877130 0.365015 0.415386 H\n0.365015 0.877130 0.084614 H\n0.183163 0.898765 0.575135 H\n0.898765 0.183163 0.924865 H\n0.816837 0.101236 0.424865 H\n0.101236 0.816837 0.075135 H\n0.227042 0.787981 0.873623 H\n0.787981 0.227042 0.626377 H\n0.772959 0.212019 0.126377 H\n0.372492 0.923912 0.755692 H\n0.923912 0.372492 0.744307 H\n0.627509 0.076089 0.244308 H\n0.076089 0.627509 0.255692 H\n0.282374 0.653476 0.771250 H\n0.653476 0.282374 0.728750 H\n0.717627 0.346524 0.228750 H\n0.346524 0.717627 0.271250 H\n0.634986 0.122870 0.915386 H\n0.122870 0.634986 0.584614 H\n0.212019 0.772958 0.373623 H\n0.430403 0.234867 0.527397 H\n0.234868 0.430403 0.972603 H\n0.864469 0.701757 0.463699 H\n0.701757 0.864469 0.036300 H\n0.135532 0.298243 0.536300 H\n0.298244 0.135532 0.963699 H\n0.757715 0.540331 0.585078 H\n0.540331 0.757714 0.914921 H\n0.459669 0.242286 0.085078 H\n0.556719 0.892706 0.593438 H\n0.242286 0.459669 0.414921 H\n0.569598 0.765133 0.472603 H\n0.443282 0.107294 0.406562 H\n0.107294 0.443282 0.093438 H\n0.495386 0.629930 0.606275 H\n0.629930 0.495386 0.893725 H\n0.504614 0.370070 0.393725 H\n0.370070 0.504614 0.106275 H\n0.892706 0.556719 0.906562 H\n0.765133 0.569598 0.027397 H\n0.926321 0.252089 0.393866 C\n0.252089 0.926321 0.106134 C\n0.248963 0.780466 0.784279 C\n0.219535 0.751038 0.284279 C\n0.751038 0.219535 0.215720 C\n0.747912 0.073680 0.893866 C\n0.780466 0.248963 0.715720 C\n0.073680 0.747912 0.606134 C\n0.134919 0.306276 0.443688 C\n0.407793 0.223948 0.435451 C\n0.776052 0.592207 0.935451 C\n0.592207 0.776052 0.564549 C\n0.306276 0.134919 0.056312 C\n0.693725 0.865082 0.943687 C\n0.865082 0.693725 0.556312 C\n0.223948 0.407793 0.064549 C\n0.729231 0.729231 0.250000 Br\n0.270770 0.270770 0.750000 Br\n0.937654 0.251086 0.274053 O\n0.801558 0.835094 0.595670 O\n0.835094 0.801558 0.904330 O\n0.198443 0.164907 0.404330 O\n0.164907 0.198443 0.095670 O\n0.062346 0.748914 0.725947 O\n0.748915 0.062346 0.774053 O\n0.251086 0.937654 0.225947 O\n",
"nsites": 68,
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"elements": [
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],
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"density": 1.51127347133743,
"density_atomic": 0.11585642638142672,
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"volume_molar": 5.1979341570347515,
"formula_full": "Li2 H40 C16 Br2 O8",
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"spacegroup": 15
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{
"id": "jvasp-62989",
"created_at": "2022-09-04T14:35:55.933629Z",
"updated_at": "2022-09-04T14:35:55.933646Z",
"structure_string": "K1 Be2 B1 O3 F2\n1.0\n2.229664 3.861815 -0.017778\n-2.229664 3.861815 -0.017778\n0.000000 2.603120 6.097386\nK Be B O F\n1 2 1 3 2\ndirect\n0.007122 0.992877 -0.000000 K\n0.205238 0.190766 0.405990 Be\n0.809233 0.794761 0.594010 Be\n0.507258 0.492740 0.500000 B\n0.198386 0.801612 0.500000 O\n0.507260 0.183880 0.499975 O\n0.816119 0.492739 0.500025 O\n0.725154 0.710773 0.846086 F\n0.289226 0.274845 0.153914 F\n",
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"elements": [
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],
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"density": 2.429468859325756,
"density_atomic": 0.0855431484527208,
"volume": 105.21006255660846,
"volume_molar": 7.039886734270018,
"formula_full": "K1 Be2 B1 O3 F2",
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{
"id": "jvasp-97420",
"created_at": "2022-09-04T14:36:04.990987Z",
"updated_at": "2022-09-04T14:36:04.991004Z",
"structure_string": "As2 C2 S6 N4 F22\n1.0\n5.673704 -0.132580 -0.519699\n-1.878526 7.079632 -0.897658\n0.353097 -0.362402 12.491954\nAs C S N F\n2 2 6 4 22\ndirect\n0.514396 0.776121 0.817783 As\n0.485603 0.223879 0.182216 As\n0.045868 0.744981 0.271492 C\n0.954132 0.255019 0.728507 C\n0.180876 0.747369 0.409718 S\n0.819124 0.252631 0.590281 S\n0.834086 0.832129 0.121305 S\n0.917180 0.417730 0.839273 S\n0.165913 0.167871 0.878695 S\n0.082820 0.582270 0.160726 S\n0.922379 0.861665 0.250725 N\n0.060059 0.339688 0.927707 N\n0.077620 0.138335 0.749274 N\n0.939940 0.660312 0.072292 N\n0.701359 0.257028 0.472635 F\n0.187819 0.966065 0.447668 F\n0.652009 0.781995 0.696759 F\n0.534254 0.477120 0.200426 F\n0.452281 0.814422 0.370529 F\n0.616497 0.230868 0.056892 F\n0.298641 0.742972 0.527365 F\n0.820505 0.473493 0.628400 F\n0.547718 0.185578 0.629470 F\n0.777966 0.255026 0.249958 F\n0.222033 0.744974 0.750041 F\n0.347991 0.218004 0.303240 F\n0.432028 0.970558 0.161644 F\n0.806679 0.811159 0.892190 F\n0.909646 0.678019 0.446734 F\n0.179494 0.526507 0.371600 F\n0.465745 0.522880 0.799574 F\n0.567971 0.029442 0.838355 F\n0.383503 0.769132 0.943108 F\n0.193320 0.188840 0.107809 F\n0.812180 0.033935 0.552331 F\n0.090353 0.321981 0.553265 F\n",
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"formula_full": "As2 C2 S6 N4 F22",
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{
"id": "jvasp-85366",
"created_at": "2022-09-04T14:35:55.667022Z",
"updated_at": "2022-09-04T14:35:55.667057Z",
"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",
"nsites": 16,
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