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{
"id": "jvasp-99003",
"created_at": "2022-09-04T14:36:11.724677Z",
"updated_at": "2022-09-04T14:36:11.724688Z",
"structure_string": "Ce2 B2 Pt8\n1.0\n5.454461 -0.000000 -0.000000\n-2.727230 4.723701 0.000000\n0.000000 -0.000000 7.757409\nCe B Pt\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.666667 0.333333 0.000000 Pt\n0.500000 0.500000 0.299114 Pt\n0.500000 0.000000 0.299114 Pt\n0.500000 0.000000 0.700886 Pt\n0.500000 0.500000 0.700886 Pt\n-0.000000 0.500000 0.700886 Pt\n0.333333 0.666667 0.000000 Pt\n-0.000000 0.500000 0.299114 Pt\n",
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{
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"structure_string": "Mn2 Be1 Sb1\n1.0\n-1.857428 1.857428 4.014153\n1.857428 -1.857428 4.014153\n1.857428 1.857428 -4.014153\nMn Be Sb\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500001 Mn\n0.750000 0.250000 0.500001 Be\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 4,
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{
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"created_at": "2022-09-04T14:35:46.029307Z",
"updated_at": "2022-09-04T14:35:46.029332Z",
"structure_string": "Cu1 Mo1 S4 N1\n1.0\n0.000000 -0.000000 5.457646\n-3.839233 3.839233 2.728823\n-3.839233 -3.839233 2.728823\nCu Mo S N\n1 1 4 1\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Mo\n0.642874 0.319734 0.917941 S\n0.880551 0.680265 0.082058 S\n0.037392 0.082058 0.319734 S\n0.439183 0.917941 0.680265 S\n0.250000 0.500000 0.500000 N\n",
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"density_atomic": 0.043508463051776705,
"volume": 160.88823895410272,
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"formula_full": "Cu1 Mo1 S4 N1",
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{
"id": "jvasp-106112",
"created_at": "2022-09-04T14:36:30.676766Z",
"updated_at": "2022-09-04T14:36:30.676790Z",
"structure_string": "Ce2 Co1 Si3\n1.0\n4.061795 0.000000 0.000000\n-2.030897 3.517619 0.000000\n0.000000 0.000000 8.031216\nCe Co Si\n2 1 3\ndirect\n0.666668 0.333333 0.238008 Ce\n0.666668 0.333333 0.761993 Ce\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Si\n0.333333 0.666667 0.000000 Si\n0.333333 0.666667 0.500000 Si\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.127369892863543,
"density_atomic": 0.052288134167752805,
"volume": 114.74878756909874,
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"formula_full": "Ce2 Co1 Si3",
"formula_reduced": "Ce2CoSi3",
"formula_anonymous": "AB2C3",
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"spacegroup": 187
},
{
"id": "jvasp-69043",
"created_at": "2022-09-04T14:35:43.635104Z",
"updated_at": "2022-09-04T14:35:43.635138Z",
"structure_string": "Ba1 Ru2 Pt1\n1.0\n4.265410 0.000000 -0.000000\n0.000000 4.265410 -0.000000\n0.000000 0.000000 4.315681\nBa Ru Pt\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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"density": 11.304916073610746,
"density_atomic": 0.05094353646241228,
"volume": 78.51830237485228,
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"formula_full": "Ba1 Ru2 Pt1",
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"spacegroup": 123
},
{
"id": "jvasp-123618",
"created_at": "2022-09-04T14:38:52.242118Z",
"updated_at": "2022-09-04T14:38:52.242143Z",
"structure_string": "Si1 P3\n1.0\n3.280116 0.000000 -1.050334\n0.049084 4.116736 0.153286\n-0.035926 0.188632 5.534750\nSi P\n1 3\ndirect\n0.395047 0.942750 0.790100 Si\n0.611337 0.060408 0.222672 P\n0.102110 0.420283 0.204221 P\n0.891503 0.576561 0.783009 P\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-91438",
"created_at": "2022-09-04T14:35:44.196297Z",
"updated_at": "2022-09-04T14:35:44.196319Z",
"structure_string": "Ca2 Th1 Si8 O20\n1.0\n6.864945 0.000000 -3.082117\n-1.383762 6.724036 -3.082117\n0.030018 0.036824 9.253223\nCa Th Si O\n2 1 8 20\ndirect\n0.500000 0.000000 -0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Th\n0.815165 0.895301 0.293792 Si\n0.521372 0.104699 0.706207 Si\n0.184835 0.601508 0.706207 Si\n0.601508 0.521372 0.706207 Si\n0.478628 0.398492 0.293792 Si\n0.895300 0.478628 0.293792 Si\n0.398492 0.815166 0.293792 Si\n0.104700 0.184834 0.706207 Si\n0.127170 0.422760 0.748686 O\n0.422760 0.621517 0.748686 O\n0.872830 0.674074 0.251313 O\n0.954280 0.045719 0.499999 O\n0.023522 0.175775 0.838982 O\n0.545719 0.454280 0.499999 O\n0.336792 0.184540 0.161017 O\n0.045720 0.545720 0.500000 O\n0.184540 0.824225 0.161017 O\n0.378483 0.577240 0.251313 O\n0.621517 0.325926 0.748686 O\n0.325927 0.127169 0.748686 O\n0.976477 0.336793 0.161017 O\n0.577240 0.872831 0.251313 O\n0.815460 0.663208 0.838982 O\n0.824225 0.976479 0.161017 O\n0.454281 0.954281 0.500000 O\n0.663207 0.023522 0.838982 O\n0.175775 0.815461 0.838982 O\n0.674073 0.378483 0.251313 O\n",
"nsites": 31,
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"elements": [
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],
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"density": 3.3191002324983714,
"density_atomic": 0.07231360673923794,
"volume": 428.68833955116713,
"volume_molar": 8.327811364347754,
"formula_full": "Ca2 Th1 Si8 O20",
"formula_reduced": "Ca2Th(Si2O5)4",
"formula_anonymous": "AB2C8D20",
"energy_above_hull": 3.0472724270967744,
"spacegroup": 97
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{
"id": "jvasp-10921",
"created_at": "2022-09-04T14:37:19.516496Z",
"updated_at": "2022-09-04T14:37:19.516515Z",
"structure_string": "Ca1 Fe2 Si4 O12\n1.0\n5.122383 -0.047558 1.166955\n1.399816 6.248190 0.531749\n-0.000060 0.069600 6.424739\nCa Fe Si O\n1 2 4 12\ndirect\n0.250000 0.699450 0.300550 Ca\n0.750000 0.917408 0.082592 Fe\n0.250000 0.090362 0.909638 Fe\n0.265655 0.201625 0.391783 Si\n0.777062 0.384048 0.197580 Si\n0.722938 0.802420 0.615952 Si\n0.234345 0.608218 0.798375 Si\n0.004321 0.640391 0.654357 O\n0.003883 0.378355 0.339062 O\n0.812839 0.897404 0.373549 O\n0.687162 0.626451 0.102596 O\n0.874383 0.183445 0.034715 O\n0.138125 0.805646 0.968726 O\n0.495680 0.345643 0.359609 O\n0.361876 0.031274 0.194354 O\n0.293553 0.376074 0.913233 O\n0.625618 0.965285 0.816555 O\n0.206447 0.086767 0.623926 O\n0.496118 0.660937 0.621646 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 3.6769414128291107,
"density_atomic": 0.09224194994585969,
"volume": 205.98003415096736,
"volume_molar": 6.528635575824907,
"formula_full": "Ca1 Fe2 Si4 O12",
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{
"id": "jvasp-69367",
"created_at": "2022-09-04T14:35:42.961287Z",
"updated_at": "2022-09-04T14:35:42.961312Z",
"structure_string": "Ba1 Ru2 Pt1\n1.0\n4.268525 0.000000 0.000000\n0.000000 4.268525 0.000000\n0.000000 0.000000 4.307398\nBa Ru Pt\n1 2 1\ndirect\n0.499999 0.499999 0.500000 Ba\n0.499999 0.000000 0.000000 Ru\n0.000000 0.499999 -0.000000 Ru\n0.000000 -0.000000 0.500000 Pt\n",
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"density_atomic": 0.05096703045300599,
"volume": 78.48210822657579,
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"formula_full": "Ba1 Ru2 Pt1",
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"spacegroup": 123
},
{
"id": "jvasp-74053",
"created_at": "2022-09-04T14:36:10.115071Z",
"updated_at": "2022-09-04T14:36:10.115089Z",
"structure_string": "Be1 Cd1 Mo2\n1.0\n3.179735 0.000000 0.000000\n0.000000 3.179735 0.000000\n-0.000000 0.000000 6.252543\nBe Cd Mo\n1 1 2\ndirect\n0.000000 0.000000 0.463597 Be\n0.499999 0.499999 0.724871 Cd\n0.000000 0.000000 0.052565 Mo\n0.499999 0.499999 0.258967 Mo\n",
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},
{
"id": "jvasp-119526",
"created_at": "2022-09-04T14:38:34.896748Z",
"updated_at": "2022-09-04T14:38:34.896760Z",
"structure_string": "Cr2 Sb2 P4 O16\n1.0\n10.853480 -0.000772 -1.322618\n0.000403 5.771929 -0.000059\n-0.131450 0.000072 4.826818\nCr Sb P O\n2 2 4 16\ndirect\n0.198694 0.750001 0.434705 Cr\n0.801305 0.249999 0.565294 Cr\n0.265614 0.250001 0.978924 Sb\n0.734385 0.749999 0.021076 Sb\n0.066277 0.249999 0.377510 P\n0.377019 0.750002 0.900814 P\n0.622981 0.249997 0.099185 P\n0.933723 0.750001 0.622489 P\n0.876062 0.964450 0.757641 O\n0.876063 0.535549 0.757641 O\n0.690106 0.457154 0.288252 O\n0.690106 0.042843 0.288252 O\n0.669552 0.249998 0.814937 O\n0.513777 0.750001 0.909567 O\n0.486223 0.249999 0.090433 O\n0.123937 0.464452 0.242358 O\n0.309893 0.542846 0.711747 O\n0.309893 0.957158 0.711747 O\n0.894668 0.750000 0.302200 O\n0.123937 0.035549 0.242359 O\n0.105332 0.250000 0.697802 O\n0.074726 0.750002 0.685642 O\n0.330448 0.750001 0.185064 O\n0.925273 0.249999 0.314358 O\n",
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{
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"created_at": "2022-09-04T14:35:52.588779Z",
"updated_at": "2022-09-04T14:35:52.588809Z",
"structure_string": "Li3 V1 Cr1 P4 O14\n1.0\n4.942688 -0.007049 0.022689\n-2.258042 6.635253 -0.010769\n-0.021402 -0.078883 8.180230\nLi V Cr P O\n3 1 1 4 14\ndirect\n0.829131 0.341626 0.137896 Li\n0.284692 0.092379 0.335758 Li\n0.167264 0.661842 0.648065 Li\n0.793840 0.277505 0.506680 V\n0.216066 0.727485 0.995185 Cr\n0.596348 0.477959 0.823477 P\n0.797105 0.913662 0.206607 P\n0.210744 0.082384 0.717254 P\n0.394673 0.522671 0.316375 P\n0.196828 0.497371 0.462993 O\n0.234780 0.512102 0.154853 O\n0.381753 0.593897 0.822596 O\n0.613603 0.912981 0.059327 O\n0.621678 0.745639 0.336620 O\n0.417798 0.241374 0.845943 O\n0.799113 0.525551 0.970498 O\n0.562530 0.371183 0.313060 O\n0.753526 0.499619 0.660156 O\n0.139444 0.879961 0.803198 O\n0.876632 0.113389 0.304280 O\n0.952288 0.147123 0.685081 O\n0.383126 0.080125 0.559295 O\n0.082668 0.877266 0.173699 O\n",
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"volume": 268.15156228021584,
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"formula_full": "Li3 V1 Cr1 P4 O14",
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}