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{
"id": "jvasp-87118",
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"structure_string": "Ca4 Si4 Pd4\n1.0\n5.745144 0.000000 0.000000\n0.000000 5.548858 -1.964072\n0.000000 0.044252 7.426838\nCa Si Pd\n4 4 4\ndirect\n0.127715 0.321323 0.116096 Ca\n0.372285 0.821323 0.616096 Ca\n0.872284 0.678677 0.883904 Ca\n0.627715 0.178677 0.383904 Ca\n0.620365 0.170821 0.957301 Si\n0.379634 0.829179 0.042700 Si\n0.120365 0.329179 0.542700 Si\n0.879634 0.670821 0.457301 Si\n0.611057 0.577798 0.191194 Pd\n0.388942 0.422202 0.808807 Pd\n0.888942 0.077797 0.691194 Pd\n0.111057 0.922203 0.308807 Pd\n",
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{
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"structure_string": "Ca4 Si4 Pt4\n1.0\n6.369407 0.000000 0.000000\n0.000000 6.369407 -0.000000\n-0.000000 0.000000 6.369407\nCa Si Pt\n4 4 4\ndirect\n0.624807 0.375193 0.875193 Ca\n0.375193 0.875193 0.624807 Ca\n0.124807 0.124807 0.124807 Ca\n0.875193 0.624807 0.375193 Ca\n0.170558 0.329442 0.670558 Si\n0.670558 0.170558 0.329442 Si\n0.329442 0.670558 0.170558 Si\n0.829442 0.829442 0.829442 Si\n0.576898 0.923102 0.076898 Pt\n0.076898 0.576898 0.923102 Pt\n0.423102 0.423102 0.423102 Pt\n0.923102 0.076898 0.576898 Pt\n",
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"spacegroup": 198
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{
"id": "jvasp-58417",
"created_at": "2022-09-04T14:37:19.932096Z",
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"structure_string": "Ca4 Si4 Pt4\n1.0\n4.372616 0.000000 0.000000\n-0.000000 7.155078 0.000000\n0.000000 0.000000 7.264622\nCa Si Pt\n4 4 4\ndirect\n0.750001 0.506198 0.810336 Ca\n0.250000 0.993802 0.310336 Ca\n0.750001 0.006198 0.689664 Ca\n0.250000 0.493802 0.189664 Ca\n0.250000 0.824759 0.918029 Si\n0.250000 0.324758 0.581970 Si\n0.750001 0.175242 0.081971 Si\n0.750001 0.675242 0.418029 Si\n0.250000 0.692972 0.596435 Pt\n0.250000 0.192972 0.903565 Pt\n0.750001 0.807028 0.096435 Pt\n0.750001 0.307028 0.403565 Pt\n",
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"elements": [
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],
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"density": 7.69315726727319,
"density_atomic": 0.0527973970902058,
"volume": 227.28393181007905,
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"formula_full": "Ca4 Si4 Pt4",
"formula_reduced": "CaSiPt",
"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "jvasp-27826",
"created_at": "2022-09-04T14:37:08.779793Z",
"updated_at": "2022-09-04T14:37:08.779802Z",
"structure_string": "Ca4 Si6 Ag2\n1.0\n5.614303 0.030613 -2.089371\n-0.986361 5.527064 -2.089371\n-0.000462 -0.000555 8.346660\nCa Si Ag\n4 6 2\ndirect\n0.750000 0.250000 0.500000 Ca\n0.248007 0.751992 -0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.751993 0.248006 -0.000000 Ca\n0.325307 0.325307 0.162043 Si\n0.163265 0.163265 0.837957 Si\n0.674693 0.674692 0.837957 Si\n0.836735 0.836734 0.162043 Si\n0.162046 0.162046 0.324093 Si\n0.837954 0.837954 0.675907 Si\n0.666673 0.666673 0.333348 Ag\n0.333326 0.333326 0.666652 Ag\n",
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"elements": [
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"formula_full": "Ca4 Si6 Ag2",
"formula_reduced": "Ca2Si3Ag",
"formula_anonymous": "AB2C3",
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"spacegroup": 69
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{
"id": "jvasp-25562",
"created_at": "2022-09-04T14:38:11.473024Z",
"updated_at": "2022-09-04T14:38:11.473054Z",
"structure_string": "Ca4 Si6 Ag2\n1.0\n5.614303 0.030613 -2.089371\n-0.986361 5.527064 -2.089371\n-0.000462 -0.000555 8.346660\nCa Si Ag\n4 6 2\ndirect\n0.750000 0.250000 0.500000 Ca\n0.248007 0.751992 -0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.751993 0.248006 -0.000000 Ca\n0.325307 0.325307 0.162043 Si\n0.163265 0.163265 0.837957 Si\n0.674693 0.674692 0.837957 Si\n0.836735 0.836734 0.162043 Si\n0.162046 0.162046 0.324093 Si\n0.837954 0.837954 0.675907 Si\n0.666673 0.666673 0.333348 Ag\n0.333326 0.333326 0.666652 Ag\n",
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"formula_full": "Ca4 Si6 Ag2",
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"spacegroup": 69
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{
"id": "jvasp-9787",
"created_at": "2022-09-04T14:37:17.234323Z",
"updated_at": "2022-09-04T14:37:17.234340Z",
"structure_string": "Ca4 Sm1 B3 O10\n1.0\n3.562970 -0.004888 0.315843\n1.266981 7.141531 3.664223\n-0.007481 0.002837 9.007595\nCa Sm B O\n4 1 3 10\ndirect\n0.669627 0.528705 0.225815 Ca\n0.340502 0.083530 0.365157 Ca\n0.340502 0.448688 0.634843 Ca\n0.669627 0.754521 0.774185 Ca\n0.000292 0.000078 -0.000000 Sm\n0.914329 0.757916 0.388890 B\n0.296686 0.376923 -0.000000 B\n0.914329 0.146807 0.611110 B\n0.916738 0.947678 0.286988 O\n0.916739 0.234666 0.713012 O\n0.246772 0.537533 0.850386 O\n0.718379 0.700711 0.537798 O\n0.112413 0.966989 0.657449 O\n0.112413 0.624438 0.342551 O\n0.246772 0.387918 0.149614 O\n0.397031 0.203170 -0.000000 O\n0.580395 0.823316 -0.000000 O\n0.718379 0.238511 0.462201 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.6443519842703513,
"density_atomic": 0.07852180414694179,
"volume": 229.23569059003913,
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"formula_full": "Ca4 Sm1 B3 O10",
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{
"id": "jvasp-11550",
"created_at": "2022-09-04T14:37:19.759536Z",
"updated_at": "2022-09-04T14:37:19.759563Z",
"structure_string": "Ca4 Sn2 N4\n1.0\n5.118207 -0.002328 0.003337\n-2.556454 5.551934 -0.143010\n-0.005479 -2.694550 6.279328\nCa Sn N\n4 2 4\ndirect\n0.327816 0.666928 0.415651 Ca\n0.658762 0.328818 0.584014 Ca\n0.981924 0.969660 0.257673 Ca\n0.010131 0.026079 0.741997 Ca\n0.725282 0.299209 0.113554 Sn\n0.423931 0.696512 0.886106 Sn\n0.790067 0.646002 0.399472 N\n0.141933 0.349732 0.600191 N\n0.473393 0.015706 0.776946 N\n0.455556 -0.019973 0.222709 N\n",
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"elements": [
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],
"chemical_system": "Ca-N-Sn",
"density": 4.27032722975132,
"density_atomic": 0.05667440868961746,
"volume": 176.44648142278655,
"volume_molar": 10.625855477347457,
"formula_full": "Ca4 Sn2 N4",
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"spacegroup": 5
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{
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"created_at": "2022-09-04T14:38:03.456553Z",
"updated_at": "2022-09-04T14:38:03.456575Z",
"structure_string": "Ca4 Sn2 O8\n1.0\n3.299105 0.000000 0.000000\n0.000000 5.781592 0.000000\n0.000000 -0.000000 9.759380\nCa Sn O\n4 2 8\ndirect\n0.499999 0.070795 0.318424 Ca\n0.499999 0.929205 0.681576 Ca\n0.499999 0.429205 0.818424 Ca\n0.499999 0.570795 0.181576 Ca\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.136268 0.805772 O\n0.000000 0.863731 0.194228 O\n0.000000 0.636268 0.694228 O\n0.000000 0.363731 0.305772 O\n0.499999 0.270289 0.548480 O\n0.499999 0.729711 0.451520 O\n0.499999 0.229711 0.048480 O\n0.499999 0.770289 0.951520 O\n",
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"elements": [
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"density": 4.689685698286731,
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"formula_full": "Ca4 Sn2 O8",
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{
"id": "jvasp-40189",
"created_at": "2022-09-04T14:38:01.249438Z",
"updated_at": "2022-09-04T14:38:01.249467Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n0.000000 5.022217 -3.497761\n0.000000 -5.022217 -3.497761\n-9.726222 0.000000 0.000000\nCa Sn S\n4 2 8\ndirect\n0.140387 0.524809 0.250000 Ca\n0.524809 0.140387 0.750000 Ca\n0.796083 0.796083 0.500000 Ca\n0.796083 0.796083 0.000000 Ca\n0.541534 0.097955 0.250000 Sn\n0.097955 0.541534 0.750000 Sn\n0.925167 0.051911 0.250000 S\n0.051911 0.925167 0.750000 S\n0.618052 0.510241 0.250000 S\n0.510241 0.618052 0.750000 S\n0.347874 0.880383 0.448958 S\n0.880383 0.347874 0.551041 S\n0.347874 0.880383 0.051041 S\n0.880383 0.347874 0.948958 S\n",
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"formula_full": "Ca4 Sn2 S8",
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"spacegroup": 40
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{
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"created_at": "2022-09-04T14:38:29.971120Z",
"updated_at": "2022-09-04T14:38:29.971155Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n0.000000 6.784634 -0.014485\n6.878693 0.000000 0.000000\n0.000000 -2.251303 -7.379244\nCa Sn S\n4 2 8\ndirect\n0.713809 0.250000 0.056433 Ca\n0.286190 0.750000 0.943566 Ca\n0.722656 0.250000 0.552916 Ca\n0.277343 0.750000 0.447083 Ca\n0.241913 0.250000 0.187110 Sn\n0.758086 0.750000 0.812889 Sn\n0.035088 0.250000 0.880853 S\n0.964912 0.750000 0.119145 S\n0.042223 0.250000 0.392026 S\n0.957777 0.750000 0.607973 S\n0.498882 0.507149 0.251571 S\n0.501117 0.007149 0.748428 S\n0.501117 0.492850 0.748428 S\n0.498882 0.992850 0.251571 S\n",
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{
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"created_at": "2022-09-04T14:38:06.154650Z",
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"structure_string": "Ca4 Sn2 S8\n1.0\n3.972317 0.000000 0.000000\n0.000000 7.093421 -0.000000\n0.000000 -0.000000 11.394775\nCa Sn S\n4 2 8\ndirect\n0.500000 0.405861 0.815573 Ca\n0.500000 0.594138 0.184427 Ca\n0.500000 0.905861 0.684427 Ca\n0.500000 0.094139 0.315573 Ca\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.261715 0.551640 S\n0.500000 0.738285 0.448360 S\n0.500000 0.761714 0.948360 S\n0.500000 0.238285 0.051640 S\n0.000000 0.126020 0.794197 S\n0.000000 0.873980 0.205803 S\n0.000000 0.626019 0.705804 S\n0.000000 0.373980 0.294197 S\n",
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{
"id": "jvasp-40198",
"created_at": "2022-09-04T14:37:55.167535Z",
"updated_at": "2022-09-04T14:37:55.167561Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n-6.411029 -0.000000 -2.919351\n-0.000000 -7.111582 0.000000\n0.353806 0.000000 7.722158\nCa Sn S\n4 2 8\ndirect\n0.051910 0.522774 0.290659 Ca\n0.738749 0.977226 0.290659 Ca\n0.761251 0.477226 0.709341 Ca\n0.448090 0.022774 0.709341 Ca\n0.460118 0.500000 0.000000 Sn\n0.039882 0.000000 0.000000 Sn\n0.172750 0.750000 0.845502 S\n0.327249 0.250000 0.154498 S\n0.777301 0.250000 0.054601 S\n0.722699 0.750000 0.945399 S\n0.334336 0.395301 0.651011 S\n0.816674 0.104699 0.651011 S\n0.683326 0.604699 0.348989 S\n0.165663 0.895301 0.348989 S\n",
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"formula_full": "Ca4 Sn2 S8",
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]
}