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{
"id": "jvasp-98616",
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"structure_string": "Er1 H9 C5 N2 O8\n1.0\n5.292627 3.512781 -1.872938\n-5.292627 3.512781 1.872938\n-0.020797 -0.000000 6.501828\nEr H C N O\n1 9 5 2 8\ndirect\n0.998675 0.998675 0.000000 Er\n0.202554 0.647198 0.400124 H\n0.647198 0.202554 0.599876 H\n0.497231 0.748832 0.527166 H\n0.748831 0.497231 0.472835 H\n0.807412 0.439519 0.888671 H\n0.439519 0.807412 0.111329 H\n0.086293 0.086293 0.500000 H\n0.449172 0.470938 0.823005 H\n0.470938 0.449173 0.176995 H\n0.472652 0.293752 0.296867 C\n0.293751 0.472652 0.703133 C\n0.930270 0.930271 0.500000 C\n0.459355 0.934253 0.957060 C\n0.934253 0.459356 0.042940 C\n0.331842 0.636933 0.530153 N\n0.636933 0.331843 0.469847 N\n0.017638 0.310337 0.130045 O\n0.310337 0.017638 0.869955 O\n0.985214 0.635273 0.121578 O\n0.635273 0.985214 0.878422 O\n0.839615 0.849721 0.669582 O\n0.849721 0.839615 0.330418 O\n0.098894 0.327024 0.734717 O\n0.327024 0.098894 0.265283 O\n",
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{
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"structure_string": "Rb2 Pr2 P6 H2 O20\n1.0\n6.835510 -0.006821 1.928812\n0.386454 7.367973 2.160738\n0.004015 0.011222 8.709748\nRb Pr P H O\n2 2 6 2 20\ndirect\n0.296887 0.303216 0.971959 Rb\n0.703113 0.696783 0.028041 Rb\n0.728551 0.633691 0.508658 Pr\n0.271449 0.366308 0.491342 Pr\n0.821856 0.298678 0.346198 P\n0.831685 0.227540 0.818437 P\n0.168315 0.772460 0.181564 P\n0.356882 0.964248 0.353510 P\n0.178144 0.701321 0.653802 P\n0.643119 0.035751 0.646491 P\n0.811589 0.186250 0.083338 H\n0.188411 0.813749 0.916662 H\n0.632557 0.421850 0.372298 O\n0.041743 0.640526 0.570818 O\n0.701803 0.394163 0.766786 O\n0.298197 0.605836 0.233214 O\n0.905994 0.288237 0.170918 O\n0.950290 0.749662 0.236271 O\n0.374739 0.166106 0.311513 O\n0.788279 0.064172 0.748582 O\n0.539002 0.843749 0.328904 O\n0.367443 0.578149 0.627703 O\n0.094006 0.711763 0.829082 O\n0.211721 0.935827 0.251418 O\n0.766766 0.091140 0.455624 O\n0.625261 0.833894 0.688488 O\n0.049710 0.250338 0.763729 O\n0.460998 0.156250 0.671096 O\n0.958257 0.359474 0.429182 O\n0.758324 0.133674 0.008200 O\n0.233234 0.908860 0.544376 O\n0.241675 0.866326 -0.008200 O\n",
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{
"id": "jvasp-52816",
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"updated_at": "2022-09-04T14:35:58.539435Z",
"structure_string": "Nd3 Al3 Si3 N2 O12\n1.0\n8.123489 0.000000 0.000000\n-4.061744 6.832431 -0.072114\n0.000000 -0.037275 4.922671\nNd Al Si N O\n3 3 3 2 12\ndirect\n0.988293 0.408704 0.005463 Nd\n0.579590 0.591297 0.994537 Nd\n0.416388 0.000000 0.000000 Nd\n0.013429 0.777748 0.525401 Al\n0.002408 0.000000 0.000000 Al\n0.235682 0.222253 0.474599 Al\n0.333809 0.662478 0.541512 Si\n0.671332 0.337523 0.458488 Si\n0.738879 0.000000 0.500000 Si\n0.540443 0.839615 0.685207 N\n0.700828 0.160385 0.314794 N\n0.658222 0.335915 0.791930 O\n0.870476 0.764892 0.803736 O\n0.787728 0.878227 0.264688 O\n0.473317 0.316984 0.321702 O\n0.208451 0.066690 0.748582 O\n0.141761 0.933310 0.251418 O\n0.322307 0.664086 0.208070 O\n0.105584 0.235108 0.196264 O\n0.156334 0.683017 0.678298 O\n0.846397 0.547546 0.336319 O\n0.298850 0.452454 0.663682 O\n0.909501 0.121774 0.735313 O\n",
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{
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"structure_string": "Sr2 Cu2 Ni1 S2 O2\n1.0\n3.797524 0.000000 -0.768029\n-0.155330 3.794347 -0.768029\n-0.004687 -0.004883 9.749273\nSr Cu Ni S O\n2 2 1 2 2\ndirect\n0.591103 0.591103 0.182205 Sr\n0.408895 0.408897 0.817794 Sr\n0.250000 0.750002 0.500000 Cu\n0.750000 0.250001 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n0.827426 0.827428 0.654852 S\n0.172574 0.172575 0.345149 S\n0.499999 -0.000000 -0.000000 O\n0.999998 0.500001 -0.000000 O\n",
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"density_atomic": 0.06407974434408745,
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"formula_full": "Sr2 Cu2 Ni1 S2 O2",
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},
{
"id": "jvasp-63577",
"created_at": "2022-09-04T14:36:01.442184Z",
"updated_at": "2022-09-04T14:36:01.442209Z",
"structure_string": "K1 Ni1 Au3 C6 N6\n1.0\n3.344242 -5.792398 -0.000000\n3.344242 5.792398 -0.000000\n0.000000 0.000000 7.791956\nK Ni Au C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.500000 K\n0.000000 0.000000 0.500000 Ni\n0.503412 0.006825 0.000000 Au\n0.503412 0.496588 0.000000 Au\n0.993174 0.496587 0.000000 Au\n0.661945 0.654679 0.215472 C\n0.992734 0.338054 0.215472 C\n0.345321 0.007266 0.215472 C\n0.345321 0.338055 0.784528 C\n0.661945 0.007266 0.784528 C\n0.992734 0.654679 0.784528 C\n-0.003674 0.242228 0.339913 N\n0.757772 0.003673 0.660088 N\n0.245902 0.242228 0.660088 N\n-0.003674 0.754098 0.660088 N\n0.245902 0.003674 0.339913 N\n0.757771 0.754098 0.339913 N\n",
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{
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"created_at": "2022-09-04T14:35:54.208797Z",
"updated_at": "2022-09-04T14:35:54.208823Z",
"structure_string": "K1 Ni1 Au3 C6 N6\n1.0\n6.687179 0.000000 -0.000000\n-3.343590 5.791267 0.000000\n-0.000000 0.000000 7.793180\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\n0.496620 0.503380 0.000000 Au\n0.006760 0.503380 0.000000 Au\n0.496620 0.993240 0.000000 Au\n0.338042 0.992753 0.784553 C\n0.007248 0.345289 0.784553 C\n0.007248 0.661959 0.215447 C\n0.338042 0.345289 0.215447 C\n0.654711 0.661959 0.784553 C\n0.654711 0.992753 0.215447 C\n0.242224 0.245918 0.339898 N\n0.754082 0.757777 0.660102 N\n0.242224 0.996307 0.660102 N\n0.754083 0.996307 0.339898 N\n0.003694 0.757777 0.339898 N\n0.003694 0.245918 0.660102 N\n",
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{
"id": "jvasp-95707",
"created_at": "2022-09-04T14:36:05.660261Z",
"updated_at": "2022-09-04T14:36:05.660285Z",
"structure_string": "Ba6 Sc2 C2 O6 F14\n1.0\n5.967742 0.000000 0.000000\n0.000000 8.821309 -1.417709\n-0.000000 -0.040618 8.934413\nBa Sc C O F\n6 2 2 6 14\ndirect\n0.250000 0.844246 0.602393 Ba\n0.750000 0.602394 0.844246 Ba\n0.250000 0.397606 0.155754 Ba\n0.750000 0.094312 0.905688 Ba\n0.250000 0.905688 0.094312 Ba\n0.750000 0.155754 0.397606 Ba\n0.250000 0.268261 0.731739 Sc\n0.750000 0.731739 0.268261 Sc\n0.250000 0.461610 0.538389 C\n0.750000 0.538390 0.461610 C\n0.750000 0.493306 0.314351 O\n0.250000 0.314352 0.493306 O\n0.750000 0.444918 0.555081 O\n0.750000 0.685648 0.506693 O\n0.250000 0.555082 0.444918 O\n0.250000 0.506694 0.685648 O\n0.000000 0.160870 0.160870 F\n0.000000 0.839130 0.839130 F\n0.996948 0.884126 0.358371 F\n0.003052 0.115874 0.641629 F\n0.496948 0.358371 0.884126 F\n0.003052 0.358371 0.884126 F\n0.503052 0.641629 0.115874 F\n0.500000 0.839130 0.839130 F\n0.750000 0.885638 0.114362 F\n0.250000 0.114362 0.885637 F\n0.500000 0.160870 0.160870 F\n0.996948 0.641629 0.115874 F\n0.496948 0.115874 0.641629 F\n0.503052 0.884126 0.358371 F\n",
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{
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"created_at": "2022-09-04T14:36:05.406779Z",
"updated_at": "2022-09-04T14:36:05.406806Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842816 0.001983\n7.642957 0.000000 0.000000\n0.000000 -0.034316 -9.706679\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991971 0.393734 0.836443 Ca\n0.008028 0.893734 0.663558 Ca\n0.008029 0.606266 0.163558 Ca\n0.991972 0.106266 0.336443 Ca\n0.529274 0.732432 0.915928 Si\n0.470726 0.232431 0.584072 Si\n0.470726 0.267569 0.084072 Si\n0.529274 0.767569 0.415928 Si\n0.428438 0.911357 0.159021 B\n0.571563 0.411357 0.340979 B\n0.571562 0.088644 0.840979 B\n0.428438 0.588644 0.659021 B\n0.809998 0.535167 0.577346 H\n0.190002 0.035167 0.922654 H\n0.809999 0.964834 0.077346 H\n0.190002 0.464834 0.422654 H\n0.678278 0.335247 0.211213 O\n0.261002 0.413732 0.336695 O\n0.738999 0.913732 0.163305 O\n0.687371 0.588975 0.354286 O\n0.312629 0.088975 0.145715 O\n0.312629 0.411025 0.645715 O\n0.687371 0.911026 0.854286 O\n0.321723 0.835248 0.288787 O\n0.678277 0.164753 0.711213 O\n0.241707 0.095476 0.535992 O\n0.325932 0.697581 0.542353 O\n0.674068 0.197580 0.957648 O\n0.674069 0.302420 0.457648 O\n0.325932 0.802420 0.042353 O\n0.758293 0.904525 0.464009 O\n0.241707 0.404524 0.035991 O\n0.261001 0.086268 0.836695 O\n0.758293 0.595476 0.964009 O\n0.321723 0.664753 0.788787 O\n0.738999 0.586269 0.663305 O\n",
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"formula_full": "Ca4 Si4 B4 H4 O20",
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},
{
"id": "jvasp-62513",
"created_at": "2022-09-04T14:35:48.193379Z",
"updated_at": "2022-09-04T14:35:48.193414Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n0.000000 4.039934 0.074966\n6.189252 0.000000 0.000000\n0.000000 -0.353904 -9.049563\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718728 0.647319 0.126651 H\n0.281272 0.147319 0.873348 H\n0.364206 0.793168 0.049680 H\n0.635794 0.293168 0.950319 H\n0.718666 0.939146 0.126586 H\n0.281334 0.439146 0.873413 H\n0.138984 0.793270 0.584827 Au\n0.861016 0.293270 0.415172 Au\n0.323082 0.793292 0.393976 C\n0.676918 0.293293 0.606023 C\n0.565659 0.793225 0.136823 C\n0.434340 0.293225 0.863177 C\n0.430302 0.793275 0.277389 N\n0.569698 0.293275 0.722610 N\n0.920712 0.793212 0.812966 Cl\n0.079288 0.293212 0.187034 Cl\n",
"nsites": 16,
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],
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"volume": 226.11260235731953,
"volume_molar": 8.510511993785538,
"formula_full": "H6 Au2 C4 N2 Cl2",
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{
"id": "jvasp-63554",
"created_at": "2022-09-04T14:35:50.690076Z",
"updated_at": "2022-09-04T14:35:50.690102Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842629 0.003699\n7.642611 0.000000 0.000000\n0.000000 -0.030760 -9.706472\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991970 0.393721 0.836444 Ca\n0.008030 0.893721 0.663555 Ca\n0.008030 0.606279 0.163555 Ca\n0.991970 0.106279 0.336444 Ca\n0.529269 0.732425 0.915931 Si\n0.470731 0.232425 0.584068 Si\n0.470731 0.267575 0.084069 Si\n0.529269 0.767575 0.415931 Si\n0.428425 0.911363 0.159020 B\n0.571575 0.411363 0.340980 B\n0.571575 0.088637 0.840979 B\n0.428425 0.588637 0.659020 B\n0.809999 0.535134 0.577354 H\n0.190001 0.035134 0.922646 H\n0.809999 0.964866 0.077354 H\n0.190001 0.464866 0.422646 H\n0.678288 0.335251 0.211212 O\n0.261007 0.413739 0.336696 O\n0.738994 0.913739 0.163304 O\n0.687385 0.588984 0.354286 O\n0.312615 0.088984 0.145714 O\n0.312615 0.411016 0.645714 O\n0.687385 0.911015 0.854286 O\n0.321712 0.835251 0.288788 O\n0.678288 0.164749 0.711212 O\n0.241711 0.095460 0.535986 O\n0.325914 0.697578 0.542353 O\n0.674086 0.197578 0.957647 O\n0.674086 0.302422 0.457647 O\n0.325914 0.802422 0.042353 O\n0.758289 0.904540 0.464013 O\n0.241711 0.404540 0.035986 O\n0.261007 0.086261 0.836696 O\n0.758289 0.595460 0.964013 O\n0.321712 0.664749 0.788788 O\n0.738994 0.586261 0.663304 O\n",
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"elements": [
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"formula_full": "Ca4 Si4 B4 H4 O20",
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{
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],
"chemical_system": "Be-Ca-F-O-P",
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"density_atomic": 0.0891907082067758,
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"formula_full": "Ca4 Be4 P4 O16 F4",
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{
"id": "jvasp-108116",
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}