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{
"id": "jvasp-46407",
"created_at": "2022-09-04T14:38:06.023116Z",
"updated_at": "2022-09-04T14:38:06.023146Z",
"structure_string": "Na4 Mn2 O6\n1.0\n-5.222478 -0.000708 0.001383\n2.607448 4.521512 -0.005668\n-0.893624 -1.552844 -5.324078\nNa Mn O\n4 2 6\ndirect\n0.499354 0.996581 0.500467 Na\n0.184970 0.339353 0.500400 Na\n0.813720 0.653761 0.500408 Na\n0.499339 0.496507 0.000425 Na\n0.834084 0.163883 0.000432 Mn\n0.164594 0.829130 0.000428 Mn\n0.123118 0.564453 0.200779 O\n0.875564 0.428566 0.800080 O\n0.499348 0.803188 0.799673 O\n0.875546 0.940668 0.200779 O\n0.123131 0.052349 0.800080 O\n0.499331 0.189828 0.201179 O\n",
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{
"id": "jvasp-29983",
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"updated_at": "2022-09-04T14:38:06.015643Z",
"structure_string": "Ta5 O5 F15\n1.0\n4.599780 -0.762708 -1.725342\n-8.452787 21.027370 -9.577150\n-0.333163 -0.542680 4.056252\nTa O F\n5 5 15\ndirect\n0.709651 0.961533 0.013853 Ta\n0.834612 0.140227 0.849944 Ta\n0.793443 0.343746 0.866094 Ta\n0.755881 0.551795 0.916480 Ta\n0.726025 0.758783 0.965587 Ta\n0.343597 0.244146 0.381898 O\n0.296802 0.455217 0.432280 O\n0.273106 0.661111 0.484939 O\n0.236682 0.870396 0.541162 O\n0.650548 0.039566 0.250113 O\n0.746599 0.963454 0.550406 F\n0.785105 0.558041 0.461702 F\n0.755514 0.764663 0.511789 F\n0.819279 0.350806 0.415731 F\n0.866306 0.166807 0.471872 F\n0.522585 0.812745 0.067059 F\n0.974775 0.919723 0.078595 F\n0.593335 0.398272 0.975988 F\n0.679508 0.204102 0.996807 F\n0.310975 0.062013 0.563134 F\n0.106707 0.112033 0.116506 F\n0.034189 0.513923 -0.003447 F\n0.100283 0.314065 -0.000088 F\n0.570970 0.609670 0.031299 F\n0.013517 0.723158 0.060289 F\n",
"nsites": 25,
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"elements": [
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"density": 6.59219958278116,
"density_atomic": 0.07816563876681903,
"volume": 319.8336301527467,
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"formula_full": "Ta5 O5 F15",
"formula_reduced": "TaOF3",
"formula_anonymous": "ABC3",
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"spacegroup": 1
},
{
"id": "jvasp-37061",
"created_at": "2022-09-04T14:38:06.014303Z",
"updated_at": "2022-09-04T14:38:06.014328Z",
"structure_string": "Th1 Co1 C2\n1.0\n-3.826726 0.000000 0.000000\n0.000000 -2.270734 -3.066707\n0.000000 -2.270734 3.066707\nTh Co C\n1 1 2\ndirect\n0.000000 -0.000513 0.000513 Th\n0.500001 0.392512 0.607486 Co\n0.500001 0.851234 0.458233 C\n0.500001 0.541765 0.148765 C\n",
"nsites": 4,
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"elements": [
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"Co",
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],
"chemical_system": "C-Co-Th",
"density": 9.814170857186967,
"density_atomic": 0.07505231303262519,
"volume": 53.29615888402004,
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"formula_full": "Th1 Co1 C2",
"formula_reduced": "ThCoC2",
"formula_anonymous": "ABC2",
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"spacegroup": 38
},
{
"id": "jvasp-14518",
"created_at": "2022-09-04T14:38:06.013283Z",
"updated_at": "2022-09-04T14:38:06.013304Z",
"structure_string": "Pa1 O2\n1.0\n3.339656 0.000000 1.928151\n1.113218 3.148659 1.928151\n0.000000 0.000000 3.856304\nPa O\n1 2\ndirect\n0.000000 0.000000 0.000000 Pa\n0.250000 0.250000 0.249999 O\n0.750001 0.750000 0.749998 O\n",
"nsites": 3,
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"elements": [
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"chemical_system": "O-Pa",
"density": 10.771184944014673,
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"volume": 40.5507253176763,
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"formula_full": "Pa1 O2",
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"spacegroup": 225
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{
"id": "jvasp-38405",
"created_at": "2022-09-04T14:38:06.007607Z",
"updated_at": "2022-09-04T14:38:06.007633Z",
"structure_string": "Pr2 H2\n1.0\n1.965954 -3.405131 0.000000\n1.965954 3.405131 0.000000\n0.000000 0.000000 6.025726\nPr H\n2 2\ndirect\n0.333332 0.666666 0.388169 Pr\n0.666666 0.333332 0.888169 Pr\n0.333332 0.666666 0.986831 H\n0.666666 0.333332 0.486831 H\n",
"nsites": 4,
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"elements": [
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"H"
],
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"density": 5.842014741773005,
"density_atomic": 0.04958078969211211,
"volume": 80.67640763366798,
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"formula_full": "Pr2 H2",
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"spacegroup": 186
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{
"id": "jvasp-32414",
"created_at": "2022-09-04T14:38:06.006231Z",
"updated_at": "2022-09-04T14:38:06.006261Z",
"structure_string": "Si2 C2 Cl6 F6\n1.0\n6.082369 0.000704 0.225776\n0.210028 7.214111 1.662867\n-0.002320 0.090601 7.405702\nSi C Cl F\n2 2 6 6\ndirect\n0.677121 0.810614 0.810615 Si\n0.322880 0.189385 0.189386 Si\n0.249817 0.353217 0.353217 C\n0.750183 0.646782 0.646784 C\n0.344213 0.832378 0.832379 Cl\n0.191266 0.307303 0.940023 Cl\n0.808735 0.692696 0.059977 Cl\n0.808735 0.059976 0.692697 Cl\n0.655787 0.167621 0.167622 Cl\n0.191266 0.940023 0.307304 Cl\n0.669023 0.473622 0.713946 F\n0.669023 0.713945 0.473623 F\n0.026346 0.374774 0.374774 F\n0.330978 0.286054 0.526378 F\n0.973655 0.625226 0.625227 F\n0.330978 0.526377 0.286055 F\n",
"nsites": 16,
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"elements": [
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"C",
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"F"
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"chemical_system": "C-Cl-F-Si",
"density": 2.0851289237031065,
"density_atomic": 0.049375923736166595,
"volume": 324.04457049743075,
"volume_molar": 12.196512600307946,
"formula_full": "Si2 C2 Cl6 F6",
"formula_reduced": "SiC(ClF)3",
"formula_anonymous": "ABC3D3",
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"spacegroup": 12
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{
"id": "jvasp-44147",
"created_at": "2022-09-04T14:38:06.003090Z",
"updated_at": "2022-09-04T14:38:06.003115Z",
"structure_string": "Mn6 O1 F11\n1.0\n4.837698 0.048711 -0.000000\n0.048711 4.837698 0.000000\n0.000000 -0.000000 9.876547\nMn O F\n6 1 11\ndirect\n0.010249 0.989752 0.011461 Mn\n0.010249 0.989752 0.321872 Mn\n0.002253 0.997747 0.666667 Mn\n0.506293 0.493707 0.835520 Mn\n0.472871 0.527129 0.166667 Mn\n0.506293 0.493707 0.497813 Mn\n0.190142 0.809859 0.166667 O\n0.778916 0.221085 0.166667 F\n0.704684 0.685425 0.666667 F\n0.691264 0.703201 0.332341 F\n0.691264 0.703201 0.000993 F\n0.199465 0.800535 0.833904 F\n0.296799 0.308736 0.332341 F\n0.296799 0.308736 0.000993 F\n0.814209 0.185791 0.490824 F\n0.199465 0.800535 0.499429 F\n0.314576 0.295316 0.666667 F\n0.814209 0.185791 0.842509 F\n",
"nsites": 18,
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"elements": [
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"O",
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"chemical_system": "F-Mn-O",
"density": 3.984724202137996,
"density_atomic": 0.07788142638051508,
"volume": 231.12057439799747,
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"formula_full": "Mn6 O1 F11",
"formula_reduced": "Mn6OF11",
"formula_anonymous": "AB6C11",
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"spacegroup": 38
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{
"id": "jvasp-77364",
"created_at": "2022-09-04T14:38:06.002632Z",
"updated_at": "2022-09-04T14:38:06.002652Z",
"structure_string": "Ba2 Ag1 Bi1\n1.0\n-13.668352 4.846821 0.023401\n-9.659014 1.588048 2.986607\n-7.935634 6.462507 0.001623\nBa Ag Bi\n2 1 1\ndirect\n0.753782 0.997282 0.997284 Ba\n0.246217 0.002718 0.002718 Ba\n0.000000 0.000000 0.000000 Ag\n0.500000 -0.000000 -0.000000 Bi\n",
"nsites": 4,
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"elements": [
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"Ag",
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"density": 6.644894998498501,
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{
"id": "jvasp-109400",
"created_at": "2022-09-04T14:38:06.002414Z",
"updated_at": "2022-09-04T14:38:06.002442Z",
"structure_string": "Hg2 I3 Br1\n1.0\n4.373231 0.233114 0.059225\n1.754292 4.012724 0.059225\n-0.105751 -0.073276 13.355876\nHg I Br\n2 3 1\ndirect\n0.655013 0.655011 0.659497 Hg\n0.346302 0.346301 0.174422 Hg\n0.389109 0.389107 0.522262 I\n0.609683 0.609682 0.036040 I\n0.911151 0.911148 0.802810 I\n0.088744 0.088743 0.300253 Br\n",
"nsites": 6,
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"volume": 228.94966327897677,
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"formula_full": "Hg2 I3 Br1",
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"formula_anonymous": "AB2C3",
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"spacegroup": 8
},
{
"id": "jvasp-47106",
"created_at": "2022-09-04T14:38:05.999640Z",
"updated_at": "2022-09-04T14:38:05.999657Z",
"structure_string": "Mn1 Co3 O8\n1.0\n-2.809785 1.622230 4.588361\n-0.000000 3.244461 -4.588361\n-2.837799 -1.638404 -4.599797\nMn Co O\n1 3 8\ndirect\n0.500001 0.500000 0.500001 Mn\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.737895 0.709291 0.766500 O\n0.737895 0.262106 0.766500 O\n0.265626 0.734375 0.796875 O\n0.290710 0.262106 0.766499 O\n0.709291 0.737895 0.233502 O\n0.734375 0.265625 0.203126 O\n0.262106 0.737895 0.233501 O\n0.262106 0.290710 0.233501 O\n",
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"formula_full": "Mn1 Co3 O8",
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"spacegroup": 166
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{
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"created_at": "2022-09-04T14:38:05.999185Z",
"updated_at": "2022-09-04T14:38:05.999207Z",
"structure_string": "Mo1 C1\n1.0\n1.461549 -2.531476 -0.000000\n1.461549 2.531476 -0.000000\n0.000000 0.000000 2.831576\nMo C\n1 1\ndirect\n0.000000 0.000000 0.000000 Mo\n0.333333 0.666668 0.500001 C\n",
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{
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"created_at": "2022-09-04T14:38:05.996368Z",
"updated_at": "2022-09-04T14:38:05.996396Z",
"structure_string": "Ca1 Sm1 Pd2\n1.0\n4.326156 0.000000 2.497707\n1.442052 4.078739 2.497707\n-0.000000 -0.000000 4.995414\nCa Sm Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sm\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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]
}