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{
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{
"id": "jvasp-86707",
"created_at": "2022-09-04T14:35:59.286736Z",
"updated_at": "2022-09-04T14:35:59.286757Z",
"structure_string": "U1 Mn2 Si2\n1.0\n3.746764 -0.000000 -1.329330\n-0.471639 3.716961 -1.329330\n-0.153001 -0.173642 5.513618\nU Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.250000 0.750000 0.500000 Mn\n0.749999 0.250000 0.500000 Mn\n0.626199 0.626200 0.252399 Si\n0.373800 0.373801 0.747601 Si\n",
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{
"id": "jvasp-22061",
"created_at": "2022-09-04T14:37:34.988287Z",
"updated_at": "2022-09-04T14:37:34.988302Z",
"structure_string": "Y2 B4 Ir4\n1.0\n5.327092 -0.010122 -1.356988\n-2.866007 4.490437 -1.356988\n0.003997 0.007276 6.186627\nY B Ir\n2 4 4\ndirect\n0.125000 0.875001 0.750000 Y\n0.875000 0.125001 0.250000 Y\n0.805554 0.194448 0.750000 B\n0.555553 0.444447 0.250000 B\n0.444447 0.555555 0.750000 B\n0.194447 0.805554 0.250000 B\n0.752480 0.502481 0.004962 Ir\n0.502481 0.752482 0.504962 Ir\n0.247520 0.497521 0.995039 Ir\n0.497520 0.247520 0.495038 Ir\n",
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},
{
"id": "jvasp-103886",
"created_at": "2022-09-04T14:36:56.410173Z",
"updated_at": "2022-09-04T14:36:56.410193Z",
"structure_string": "Ti1 H6 C4 O4\n1.0\n4.932412 0.094216 -1.962445\n-1.130246 4.716674 -2.607193\n0.127970 0.210108 6.133743\nTi H C O\n1 6 4 4\ndirect\n0.522916 0.007834 0.251904 Ti\n0.873149 0.175562 0.728960 H\n-0.011366 0.874432 0.540331 H\n0.043751 0.187881 0.524713 H\n0.057335 0.585720 0.963244 H\n0.002120 0.914733 0.978942 H\n0.172805 0.698670 0.774700 H\n0.905878 0.056930 0.544820 C\n0.140047 0.763866 0.958812 C\n0.464551 0.548865 0.358202 C\n0.581284 0.442715 0.145589 C\n0.419538 0.370620 0.430948 O\n0.421443 0.790669 0.440573 O\n0.626311 0.191843 0.072866 O\n0.624380 0.602253 0.063202 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-H-O-Ti",
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"density_atomic": 0.10157566515690918,
"volume": 147.67316538689386,
"volume_molar": 5.928723922897564,
"formula_full": "Ti1 H6 C4 O4",
"formula_reduced": "TiH6(CO)4",
"formula_anonymous": "AB4C4D6",
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"spacegroup": 5
},
{
"id": "jvasp-68169",
"created_at": "2022-09-04T14:36:16.238157Z",
"updated_at": "2022-09-04T14:36:16.238168Z",
"structure_string": "Ta1 Be1 V2\n1.0\n2.618325 -0.000000 0.000000\n0.000000 2.618325 0.000000\n-0.000000 0.000000 8.004677\nTa Be V\n1 1 2\ndirect\n0.499999 0.499999 0.718634 Ta\n0.000000 0.000000 0.487707 Be\n0.000000 0.000000 0.013954 V\n0.499999 0.499999 0.279706 V\n",
"nsites": 4,
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"elements": [
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"Be",
"V"
],
"chemical_system": "Be-Ta-V",
"density": 8.830952598965368,
"density_atomic": 0.07289018865109849,
"volume": 54.8770702068929,
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"formula_full": "Ta1 Be1 V2",
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},
{
"id": "jvasp-94340",
"created_at": "2022-09-04T14:35:46.533814Z",
"updated_at": "2022-09-04T14:35:46.533832Z",
"structure_string": "Th1 B2 Rh2 C1\n1.0\n3.889621 -0.000000 0.000000\n-0.000000 3.889621 0.000000\n-1.944811 -1.944811 5.113553\nTh B Rh C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Th\n0.647473 0.647473 0.294947 B\n0.352526 0.352526 0.705053 B\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n0.500000 0.500000 -0.000000 C\n",
"nsites": 6,
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"elements": [
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],
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"density": 10.11991021473799,
"density_atomic": 0.0775557346856109,
"volume": 77.36371816116899,
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"formula_full": "Th1 B2 Rh2 C1",
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},
{
"id": "jvasp-22425",
"created_at": "2022-09-04T14:38:32.629241Z",
"updated_at": "2022-09-04T14:38:32.629267Z",
"structure_string": "Tm8 C12\n1.0\n6.591387 0.000000 -2.330408\n-3.295694 5.708309 -2.330408\n0.000000 0.000000 6.991222\nTm C\n8 12\ndirect\n0.100774 0.100773 0.100773 Tm\n0.000001 0.899227 0.500000 Tm\n0.500000 -0.000000 0.899226 Tm\n0.000000 0.399227 0.500000 Tm\n0.500000 -0.000000 0.399226 Tm\n0.399227 0.500000 -0.000000 Tm\n0.600774 0.600773 0.600773 Tm\n0.899227 0.500000 -0.000000 Tm\n0.792160 0.042159 0.750000 C\n0.042160 0.750000 0.792159 C\n0.750001 0.792159 0.042159 C\n0.707841 0.457841 0.250000 C\n0.250001 0.707841 0.457841 C\n0.957841 0.207841 0.750000 C\n0.207841 0.750000 0.957840 C\n0.542160 0.292159 0.250000 C\n0.292159 0.250000 0.542159 C\n0.750001 0.957841 0.207841 C\n0.250000 0.542159 0.292159 C\n0.457841 0.250000 0.707841 C\n",
"nsites": 20,
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"elements": [
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"density": 9.441212651956166,
"density_atomic": 0.07603133522630731,
"volume": 263.0494379780388,
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"formula_full": "Tm8 C12",
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"spacegroup": 220
},
{
"id": "jvasp-37215",
"created_at": "2022-09-04T14:37:54.783174Z",
"updated_at": "2022-09-04T14:37:54.783194Z",
"structure_string": "Si2 Tc1 Os1\n1.0\n0.000000 2.975504 2.975504\n2.975504 -0.000000 2.975504\n2.975504 2.975504 -0.000000\nSi Tc Os\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.499998 0.499998 0.499998 Si\n0.750000 0.750000 0.750000 Tc\n0.250000 0.250000 0.250000 Os\n",
"nsites": 4,
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],
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"density": 10.854301737527825,
"density_atomic": 0.07591863314856147,
"volume": 52.68798757444164,
"volume_molar": 7.932361938360464,
"formula_full": "Si2 Tc1 Os1",
"formula_reduced": "Si2TcOs",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-75446",
"created_at": "2022-09-04T14:35:49.663088Z",
"updated_at": "2022-09-04T14:35:49.663108Z",
"structure_string": "Mo2 As1 Rh1\n1.0\n0.000000 3.135268 3.135268\n3.135268 0.000000 3.135268\n3.135268 3.135268 0.000000\nMo As Rh\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mo\n0.750000 0.750000 0.750000 Mo\n0.500000 0.500000 0.500000 As\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 4,
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"Rh"
],
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"density": 9.959851958714603,
"density_atomic": 0.06489421540984062,
"volume": 61.63877588684793,
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"formula_full": "Mo2 As1 Rh1",
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"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-112035",
"created_at": "2022-09-04T14:38:41.176693Z",
"updated_at": "2022-09-04T14:38:41.176717Z",
"structure_string": "C6 S4 O4\n1.0\n4.414116 -0.089355 -0.200820\n-0.344800 5.024310 -0.371853\n-0.302712 -0.047335 10.424219\nC S O\n6 4 4\ndirect\n0.669943 0.150463 0.204693 C\n0.669945 0.650464 0.704693 C\n0.159960 0.612603 0.804055 C\n0.159961 0.112605 0.304055 C\n0.369931 0.264249 0.223772 C\n0.369934 0.764247 0.723773 C\n0.250384 0.380097 0.892045 S\n0.250383 0.880100 0.392046 S\n0.722035 0.971397 0.074114 S\n0.722037 0.471397 0.574114 S\n0.303338 0.468002 0.175405 O\n0.303340 0.968000 0.675406 O\n0.872379 0.216352 0.308622 O\n0.872379 0.716348 0.808623 O\n",
"nsites": 14,
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"elements": [
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"volume": 230.46952414349374,
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"formula_full": "C6 S4 O4",
"formula_reduced": "C3(SO)2",
"formula_anonymous": "A2B2C3",
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},
{
"id": "jvasp-103970",
"created_at": "2022-09-04T14:36:33.007612Z",
"updated_at": "2022-09-04T14:36:33.007645Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.749029 -0.064285 -0.457072\n-0.772384 4.272012 -0.200783\n0.089709 0.008827 11.199257\nCd H C O\n1 10 7 4\ndirect\n0.214424 0.960671 0.799042 Cd\n0.464503 0.744463 0.396579 H\n0.585082 0.708240 0.171707 H\n0.048408 0.710850 0.217972 H\n0.871735 0.225192 0.329266 H\n0.412237 0.219391 0.281444 H\n0.514668 0.165004 0.069861 H\n0.969220 0.164336 0.115111 H\n0.272822 0.222429 0.490896 H\n0.727160 0.235083 0.547005 H\n0.919640 0.738106 0.449543 H\n0.487018 0.563765 0.635091 C\n0.531488 0.384772 0.520749 C\n0.654117 0.585989 0.418894 C\n0.676793 0.379329 0.306619 C\n0.779840 0.556447 0.196576 C\n0.780545 0.322846 0.090504 C\n0.889582 0.446654 0.973041 C\n0.094420 0.714356 0.972850 O\n0.252191 0.443248 0.701770 O\n0.671847 0.841928 0.662456 O\n0.783534 0.259865 0.877660 O\n",
"nsites": 22,
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"elements": [
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"density": 2.5099994947725244,
"density_atomic": 0.12290766618261342,
"volume": 178.9961577116996,
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"formula_full": "Cd1 H10 C7 O4",
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},
{
"id": "jvasp-112112",
"created_at": "2022-09-04T14:38:43.825609Z",
"updated_at": "2022-09-04T14:38:43.825632Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.747689 -0.066036 -0.467047\n-0.771591 4.272036 -0.206411\n0.115831 0.025218 11.197997\nCd H C O\n1 10 7 4\ndirect\n0.596912 0.768067 0.800621 Cd\n0.848993 0.552612 0.398370 H\n0.969401 0.516498 0.173523 H\n0.432531 0.518078 0.219853 H\n0.254319 0.032181 0.330832 H\n0.795072 0.027529 0.282938 H\n0.897645 0.973121 0.071509 H\n0.352170 0.971858 0.116625 H\n0.654925 0.030322 0.492187 H\n0.108815 0.041734 0.548625 H\n0.303654 0.544727 0.451509 H\n0.869131 0.370875 0.636676 C\n0.913888 0.192061 0.522304 C\n0.037750 0.393390 0.420656 C\n0.059980 0.186905 0.308258 C\n0.163649 0.364189 0.198334 C\n0.163743 0.130676 0.092143 C\n0.272468 0.254492 0.974663 C\n0.477291 0.522215 0.974480 O\n0.634209 0.250171 0.703248 O\n0.053740 0.649114 0.664157 O\n0.166108 0.067734 0.879259 O\n",
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],
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},
{
"id": "jvasp-112179",
"created_at": "2022-09-04T14:38:45.813101Z",
"updated_at": "2022-09-04T14:38:45.813133Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.801988 -0.090769 -0.679527\n-1.033444 4.143239 -0.014777\n-0.484409 0.013960 11.781195\nCd H C O\n1 10 7 4\ndirect\n0.245282 0.228645 0.807936 Cd\n0.603463 0.555512 0.409175 H\n0.418876 0.539928 0.182586 H\n0.961778 0.448322 0.199745 H\n0.109476 -0.004938 0.308722 H\n0.569430 0.066579 0.297315 H\n0.324348 0.038934 0.074528 H\n0.866025 0.938645 0.092726 H\n0.833597 0.052819 0.533799 H\n0.401524 0.119580 0.513450 H\n0.148263 0.510832 0.422919 H\n0.482481 0.784933 0.637854 C\n0.541675 0.923711 0.522759 C\n0.401837 0.691861 0.414813 C\n0.323213 0.871531 0.303246 C\n0.198850 0.650474 0.192509 C\n0.092773 0.836114 0.084010 C\n0.960095 0.620276 0.973667 C\n0.697970 0.365643 0.971095 O\n0.631681 0.975184 0.730308 O\n0.273805 0.503532 0.639902 O\n0.116817 0.693703 0.887729 O\n",
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],
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"formula_full": "Cd1 H10 C7 O4",
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}
]
}