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{
"id": "jvasp-98412",
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"structure_string": "Rb4 Au4 C8 S8 N8\n1.0\n6.133351 -0.000000 1.132315\n2.992248 6.348219 0.969304\n-0.005404 0.124122 17.206524\nRb Au C S N\n4 4 8 8 8\ndirect\n0.190737 0.702650 0.938953 Rb\n0.832340 0.797350 0.561046 Rb\n0.167660 0.202650 0.438954 Rb\n0.809264 0.297350 0.061046 Rb\n0.665198 0.250000 0.750000 Au\n0.334802 0.750000 0.250000 Au\n0.163276 0.250000 0.750000 Au\n0.836725 0.750000 0.250000 Au\n0.712588 0.109381 0.356195 C\n0.287413 0.890619 0.643804 C\n0.408463 0.133283 0.913900 C\n0.455646 0.366716 0.586100 C\n0.178164 0.390619 0.143805 C\n0.821837 0.609381 0.856195 C\n0.591538 0.866717 0.086100 C\n0.544355 0.633284 0.413900 C\n0.991060 0.609875 0.769708 S\n0.659786 0.167304 0.887124 S\n0.629357 0.109875 0.269708 S\n0.370644 0.890125 0.730291 S\n0.340214 0.832696 0.112876 S\n0.008941 0.390125 0.230291 S\n0.714215 0.332695 0.612876 S\n0.285786 0.667305 0.387124 S\n0.709480 0.614720 0.919366 N\n0.770097 0.888355 0.064622 N\n0.290521 0.385280 0.080634 N\n0.723073 0.611645 0.435378 N\n0.756435 0.114720 0.419366 N\n0.243566 0.885280 0.580634 N\n0.276927 0.388354 0.564622 N\n0.229904 0.111645 0.935378 N\n",
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{
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"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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"density_atomic": 0.0645074979767435,
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"formula_full": "K2 Fe1 Cu1 C6 N6",
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{
"id": "jvasp-97930",
"created_at": "2022-09-04T14:35:57.310612Z",
"updated_at": "2022-09-04T14:35:57.310624Z",
"structure_string": "Ca4 Al2 H20 Cl2 O16\n1.0\n10.461348 -0.000000 -2.041681\n0.470472 3.101670 7.913087\n0.470472 -3.101670 7.913087\nCa Al H Cl O\n4 2 20 2 16\ndirect\n0.823797 0.501259 0.578177 Ca\n0.676203 0.921824 -0.001259 Ca\n0.176203 0.498741 0.421824 Ca\n0.323797 0.078177 0.001259 Ca\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.442553 0.398344 0.241310 H\n0.057447 0.258690 0.101656 H\n0.557447 0.601656 0.758691 H\n0.942553 0.741310 0.898345 H\n0.115055 0.196634 0.353064 H\n0.615055 0.853064 0.696634 H\n0.884945 0.803366 0.646937 H\n0.882931 0.432801 0.292789 H\n0.617069 0.207211 0.067200 H\n0.384945 0.146936 0.303366 H\n0.382930 0.792789 -0.067199 H\n0.117069 0.567200 0.707211 H\n0.992458 0.238597 0.141203 H\n0.492458 0.641203 0.738597 H\n0.007541 0.761404 0.858798 H\n0.507542 0.358798 0.261403 H\n0.817183 0.979442 0.399691 H\n0.682817 0.100309 0.520558 H\n0.182816 0.020558 0.600309 H\n0.317183 -0.100309 0.479442 H\n0.750000 0.321716 0.178284 Cl\n0.250000 0.678284 0.821717 Cl\n0.389886 0.688768 0.230543 O\n0.850022 0.821582 0.522985 O\n0.889886 0.730543 0.188768 O\n0.610113 0.311232 0.769458 O\n0.110113 0.269458 0.811232 O\n0.649977 0.977015 0.678419 O\n0.937991 0.486877 0.350817 O\n0.858523 0.133281 0.895291 O\n0.062008 0.513123 0.649184 O\n0.437991 0.850816 -0.013123 O\n0.141477 0.866719 0.104709 O\n0.358523 0.395291 0.633281 O\n0.641477 0.604709 0.366719 O\n0.149977 0.178419 0.477015 O\n0.562009 0.149184 0.013123 O\n0.350023 0.022985 0.321581 O\n",
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"volume_molar": 7.109969104008265,
"formula_full": "Ca4 Al2 H20 Cl2 O16",
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{
"id": "jvasp-29183",
"created_at": "2022-09-04T14:35:47.829858Z",
"updated_at": "2022-09-04T14:35:47.829885Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.401934 0.000000 0.000000\n-1.700966 2.946670 0.000344\n0.000000 0.004238 35.550331\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333315 0.666633 0.335831 Te\n0.333165 0.666334 0.712352 Te\n0.333471 0.666946 0.230209 Te\n0.333328 0.666660 0.606772 Te\n0.333438 0.666878 0.089003 Mo\n0.666705 0.333414 0.282998 Mo\n0.666559 0.333119 0.659627 Mo\n0.333253 0.666510 0.471284 W\n0.666825 0.333652 0.042686 Se\n0.666693 0.333387 0.135418 Se\n0.666689 0.333378 0.428845 S\n0.666547 0.333096 0.513724 S\n",
"nsites": 12,
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],
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"density_atomic": 0.033672876545687506,
"volume": 356.36991047433526,
"volume_molar": 17.88424802920871,
"formula_full": "Te4 Mo3 W1 Se2 S2",
"formula_reduced": "Te4Mo3W(SeS)2",
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{
"id": "jvasp-97841",
"created_at": "2022-09-04T14:35:57.407386Z",
"updated_at": "2022-09-04T14:35:57.407414Z",
"structure_string": "Sr4 Cr2 Cu2 S2 O6\n1.0\n3.903644 0.000000 -0.000000\n-0.000000 3.903644 0.000000\n0.000000 -0.000000 15.496598\nSr Cr Cu S O\n4 2 2 2 6\ndirect\n0.749999 0.749999 0.184412 Sr\n0.250000 0.250000 0.815588 Sr\n0.749999 0.749999 0.411719 Sr\n0.250000 0.250000 0.588281 Sr\n0.250000 0.250000 0.307901 Cr\n0.749999 0.749999 0.692099 Cr\n0.250000 0.749999 0.000000 Cu\n0.749999 0.250000 0.000000 Cu\n0.749999 0.749999 0.907049 S\n0.250000 0.250000 0.092952 S\n0.749999 0.749999 0.570302 O\n0.250000 0.250000 0.429698 O\n0.250000 0.749999 0.711302 O\n0.250000 0.749999 0.288699 O\n0.749999 0.250000 0.288699 O\n0.749999 0.250000 0.711302 O\n",
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],
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"formula_full": "Sr4 Cr2 Cu2 S2 O6",
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{
"id": "jvasp-86062",
"created_at": "2022-09-04T14:35:42.984816Z",
"updated_at": "2022-09-04T14:35:42.984840Z",
"structure_string": "K1 Ni1 Au3 C6 N6\n1.0\n6.687148 0.000000 -0.000000\n-3.343574 5.791240 0.000000\n0.000000 0.000000 7.792918\nK Ni Au C N\n1 1 3 6 6\ndirect\n0.666667 0.333333 0.500000 K\n0.000000 0.000000 0.500000 Ni\n0.496594 0.503406 0.000000 Au\n0.006813 0.503406 0.000000 Au\n0.496595 0.993188 0.000000 Au\n0.338048 0.992730 0.784541 C\n0.007270 0.345317 0.784541 C\n0.007270 0.661952 0.215460 C\n0.338048 0.345317 0.215460 C\n0.654684 0.661952 0.784541 C\n0.654684 0.992730 0.215460 C\n0.242245 0.245936 0.339916 N\n0.754065 0.757756 0.660085 N\n0.242245 0.996308 0.660085 N\n0.754065 0.996308 0.339916 N\n0.003692 0.757756 0.339916 N\n0.003692 0.245936 0.660085 N\n",
"nsites": 17,
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"density_atomic": 0.05632955450255732,
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"formula_full": "K1 Ni1 Au3 C6 N6",
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{
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"created_at": "2022-09-04T14:35:48.176358Z",
"updated_at": "2022-09-04T14:35:48.176368Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.352227 0.000000 0.000000\n-1.676114 2.903123 -0.000022\n0.000000 -0.000285 37.902076\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333355 0.666711 0.707793 Te\n0.333353 0.666705 0.607177 Te\n0.333314 0.666626 0.469600 Mo\n0.666692 0.333381 0.281758 Mo\n0.333309 0.666616 0.093940 W\n0.666687 0.333373 0.657585 W\n0.333357 0.666714 0.325820 Se\n0.666645 0.333289 0.425619 Se\n0.666647 0.333291 0.513612 Se\n0.333354 0.666707 0.237789 Se\n0.666644 0.333285 0.053848 S\n0.666646 0.333289 0.134206 S\n",
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{
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"created_at": "2022-09-04T14:35:43.716772Z",
"updated_at": "2022-09-04T14:35:43.716789Z",
"structure_string": "Li4 Mn1 Sb2 W1 O12\n1.0\n-5.071118 0.001100 0.000752\n0.001141 -5.403141 -0.039549\n0.007487 0.582313 7.391134\nLi Mn Sb W O\n4 1 2 1 12\ndirect\n0.996971 0.444290 0.300323 Li\n0.499500 0.910546 0.772043 Li\n0.002088 0.565273 0.707722 Li\n0.498904 0.896710 0.309095 Li\n0.501485 0.492204 0.499035 Mn\n0.003460 0.006377 0.506325 Sb\n0.499828 0.486273 -0.001085 Sb\n-0.000801 -0.001514 0.006860 W\n0.683154 0.166922 0.929207 O\n0.816777 0.328896 0.554535 O\n0.166905 0.314434 0.066728 O\n0.630226 0.516663 0.251711 O\n0.372765 0.516528 0.746518 O\n0.132689 -0.002006 0.760455 O\n0.199714 0.691787 0.435534 O\n0.311161 0.820648 0.062049 O\n0.866435 0.005479 0.245129 O\n0.315342 0.197995 0.427195 O\n0.817075 0.690250 0.931724 O\n0.686323 0.809849 0.560083 O\n",
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],
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"formula_full": "Li4 Mn1 Sb2 W1 O12",
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{
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"created_at": "2022-09-04T14:36:02.762582Z",
"updated_at": "2022-09-04T14:36:02.762603Z",
"structure_string": "Li1 V1 P4 H4 O14\n1.0\n5.304672 0.143520 -0.015167\n2.611446 6.508044 -0.347920\n1.192485 0.346923 7.517687\nLi V P H O\n1 1 4 4 14\ndirect\n0.000000 0.000000 0.000000 Li\n0.000001 0.500000 0.000000 V\n0.332983 0.238609 0.314183 P\n0.372816 0.651168 0.226890 P\n0.627184 0.348831 0.773110 P\n0.667017 0.761390 0.685817 P\n0.055119 0.811481 0.446140 H\n0.673599 0.940778 0.338206 H\n0.326401 0.059221 0.661794 H\n0.944881 0.188518 0.553860 H\n0.823331 0.308095 0.911650 O\n0.653643 0.652083 0.156706 O\n0.579396 0.568012 0.683294 O\n0.759803 0.186173 0.619247 O\n0.382103 0.943811 0.753224 O\n0.617897 0.056188 0.246776 O\n0.216570 0.208813 0.501775 O\n0.420604 0.431987 0.316706 O\n0.346358 0.347916 0.843294 O\n0.176669 0.691904 0.088350 O\n0.783430 0.791186 0.498225 O\n0.133452 0.279855 0.179768 O\n0.240198 0.813825 0.380753 O\n0.866549 0.720144 0.820232 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.0932399072606187,
"volume": 257.4005134187512,
"volume_molar": 6.458758847933286,
"formula_full": "Li1 V1 P4 H4 O14",
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{
"id": "jvasp-99354",
"created_at": "2022-09-04T14:36:03.701454Z",
"updated_at": "2022-09-04T14:36:03.701479Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.819561 0.000000 0.000000\n-4.909781 8.503989 -0.000000\n-0.000000 0.000000 10.214128\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662041 Ca\n0.666667 0.333333 0.676631 Ca\n0.333333 0.666667 0.337959 Ca\n0.666667 0.333333 0.323369 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020705 0.400541 0.850828 Si\n0.379836 0.979295 0.149172 Si\n0.406738 0.384274 0.500000 Si\n0.599459 0.620164 0.149172 Si\n0.020705 0.400541 0.149172 Si\n0.977535 0.593262 0.500000 Si\n0.379836 0.979295 0.850828 Si\n0.599459 0.620164 0.850828 Si\n0.615726 0.022464 0.500000 Si\n0.270302 0.262860 0.825828 Pb\n0.992558 0.729698 0.825828 Pb\n0.737140 0.007442 0.174172 Pb\n0.751356 0.746479 0.500000 Pb\n0.992558 0.729698 0.174172 Pb\n0.253521 0.004877 0.500000 Pb\n0.995123 0.248644 0.500000 Pb\n0.737140 0.007442 0.825828 Pb\n0.270302 0.262860 0.174172 Pb\n0.879427 0.398821 0.500000 O\n0.461826 0.868318 0.170065 O\n0.907751 0.645590 0.373886 O\n0.406492 0.538174 0.829935 O\n0.235857 0.929537 0.745954 O\n0.835599 0.344545 0.149746 O\n0.907751 0.645590 0.626114 O\n0.078012 0.370906 0.000000 O\n0.601179 0.480605 0.500000 O\n0.519394 0.120573 0.500000 O\n0.835599 0.344545 0.850254 O\n0.131682 0.593508 0.170065 O\n0.166931 0.673543 0.500000 O\n0.406492 0.538174 0.170065 O\n0.070463 0.306320 0.745954 O\n0.461826 0.868318 0.829935 O\n0.326457 0.493388 0.500000 O\n0.506612 0.833070 0.500000 O\n0.629094 0.707105 0.000000 O\n0.292895 0.921988 0.000000 O\n0.737839 0.092249 0.626114 O\n0.354410 0.262161 0.373886 O\n0.693680 0.764143 0.254046 O\n0.070463 0.306320 0.254046 O\n0.508946 0.164401 0.149746 O\n0.655455 0.491054 0.850254 O\n0.508946 0.164401 0.850254 O\n0.131682 0.593508 0.829935 O\n0.655455 0.491054 0.149746 O\n0.235857 0.929537 0.254046 O\n0.693680 0.764143 0.745954 O\n0.354410 0.262161 0.626114 O\n0.737839 0.092249 0.373886 O\n",
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"elements": [
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],
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"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
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{
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"created_at": "2022-09-04T14:35:41.223600Z",
"updated_at": "2022-09-04T14:35:41.223613Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.354234 0.000000 0.000000\n-1.677117 2.904850 0.000262\n0.000000 0.002719 29.227006\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.333286 0.666575 0.408805 Te\n0.333404 0.666812 0.278867 Te\n0.333518 0.667036 0.114581 Mo\n0.666679 0.333359 0.343874 Mo\n0.333113 0.666229 0.582526 W\n0.666495 0.332992 0.525263 Se\n0.666399 0.332800 0.639696 Se\n0.666902 0.333806 0.062761 S\n0.666795 0.333591 0.166468 S\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.9737214704070745,
"density_atomic": 0.03160393182123505,
"volume": 284.77469357001956,
"volume_molar": 19.05503655071694,
"formula_full": "Te2 Mo2 W1 Se2 S2",
"formula_reduced": "Te2Mo2W(SeS)2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 3.666716007407407,
"spacegroup": 156
},
{
"id": "jvasp-98431",
"created_at": "2022-09-04T14:35:41.150969Z",
"updated_at": "2022-09-04T14:35:41.150983Z",
"structure_string": "Zn2 H24 C4 N12 Cl8\n1.0\n6.849101 -0.168503 -1.610811\n1.248682 12.220507 -0.770913\n-0.018250 0.065668 6.968172\nZn H C N Cl\n2 24 4 12 8\ndirect\n0.828641 0.775511 0.929695 Zn\n0.171359 0.224489 0.070306 Zn\n0.964702 0.188182 0.628798 H\n0.054627 0.118474 0.435736 H\n0.945372 0.881527 0.564264 H\n0.830419 0.042113 0.165629 H\n0.169580 0.957887 0.834371 H\n0.587654 0.038288 0.181653 H\n0.412345 0.961712 0.818347 H\n0.475676 0.124267 0.440319 H\n0.524324 0.875734 0.559682 H\n0.640059 0.180917 0.640112 H\n0.359940 0.819084 0.359888 H\n0.035298 0.811819 0.371202 H\n0.845443 0.335224 0.346016 H\n0.974230 0.485285 0.252289 H\n0.025769 0.514716 0.747711 H\n0.175010 0.392576 0.800009 H\n0.490628 0.611092 0.186217 H\n0.824989 0.607424 0.199991 H\n0.394681 0.496609 0.258752 H\n0.605318 0.503392 0.741248 H\n0.597059 0.340168 0.350286 H\n0.402940 0.659832 0.649714 H\n0.509371 0.388909 0.813784 H\n0.154557 0.664777 0.653985 H\n0.688173 0.480052 0.266968 C\n0.311827 0.519949 0.733033 C\n0.240499 0.882644 0.586595 C\n0.759501 0.117356 0.413405 C\n0.726287 0.057089 0.245507 N\n0.273712 0.942912 0.754493 N\n0.939586 0.147347 0.494950 N\n0.610803 0.150941 0.498005 N\n0.060413 0.852654 0.505051 N\n0.389197 0.849060 0.501995 N\n0.160927 0.473505 0.771855 N\n0.714976 0.379316 0.338135 N\n0.488880 0.466057 0.762765 N\n0.511119 0.533943 0.237236 N\n0.839072 0.526496 0.228146 N\n0.285024 0.620684 0.661865 N\n0.623996 0.781021 0.138941 Cl\n0.768014 0.652656 0.667646 Cl\n0.231985 0.347345 0.332354 Cl\n0.132562 0.719583 0.105820 Cl\n0.867438 0.280417 0.894180 Cl\n0.786249 0.948049 0.804259 Cl\n0.213750 0.051951 0.195742 Cl\n0.376004 0.218980 0.861060 Cl\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Zn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Zn",
"density": 1.8599684374120609,
"density_atomic": 0.08553564876713345,
"volume": 584.551595979853,
"volume_molar": 7.040503984946651,
"formula_full": "Zn2 H24 C4 N12 Cl8",
"formula_reduced": "ZnH12C2(N3Cl2)2",
"formula_anonymous": "AB2C4D6E12",
"energy_above_hull": 3.6948814468,
"spacegroup": 2
}
]
}