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{
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"structure_string": "Ba3 Ca1 Ti3 O8\n1.0\n6.063217 -0.054132 0.040926\n-3.076813 5.080285 0.066092\n0.054144 0.116546 7.414060\nBa Ca Ti O\n3 1 3 8\ndirect\n0.086352 0.012385 0.066367 Ba\n0.246837 0.654006 0.600573 Ba\n0.666883 0.333251 0.332987 Ba\n0.666750 0.833506 0.833429 Ca\n0.989807 0.020162 0.509600 Ti\n0.343565 0.646460 0.157152 Ti\n0.665458 0.332770 0.832695 Ti\n0.032505 0.514286 0.006891 O\n0.166626 0.333140 0.333441 O\n0.509822 0.008201 0.010279 O\n0.666162 0.833204 0.333298 O\n0.301982 0.152983 0.660296 O\n0.515145 0.488509 0.016135 O\n0.823690 0.658843 0.656353 O\n0.818413 0.178295 0.650537 O\n",
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{
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"updated_at": "2021-11-28T01:34:49.945000Z",
"spacegroup": 8
},
{
"id": "mp-1228141",
"created_at": "2022-09-04T14:45:38.001809Z",
"structure_string": "Ba3 Ca1 Ta2 O9\n1.0\n2.986629 -5.172993 0.000000\n2.986629 5.172993 0.000000\n0.000000 0.000000 7.368046\nBa Ca Ta O\n3 1 2 9\ndirect\n0.666667 0.333333 0.332323 Ba\n0.333333 0.666667 0.667677 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.831689 Ta\n0.333333 0.666667 0.168311 Ta\n0.177248 0.822752 0.313170 O\n0.822752 0.177248 0.686830 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.645504 0.822752 0.313170 O\n0.354496 0.177248 0.686830 O\n0.177248 0.354496 0.313170 O\n0.822752 0.645504 0.686830 O\n0.500000 0.000000 0.000000 O\n",
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"elements": [
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"volume": 227.66983496116117,
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"formula_full": "Ba3 Ca1 Ta2 O9",
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"energy": -127.82329824,
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"spacegroup": 164
},
{
"id": "mp-12832",
"created_at": "2022-09-04T14:39:28.804962Z",
"structure_string": "Ba3 Ca1 Ru2 O9\n1.0\n2.950953 -5.111201 0.000000\n2.950953 5.111201 0.000000\n0.000000 0.000000 7.286041\nBa Ca Ru O\n3 1 2 9\ndirect\n0.666667 0.333333 0.322960 Ba\n0.333333 0.666667 0.677040 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.165812 Ru\n0.666667 0.333333 0.834188 Ru\n0.821608 0.178392 0.686458 O\n0.821608 0.643215 0.686458 O\n0.356785 0.178392 0.686458 O\n0.643215 0.821608 0.313542 O\n0.178392 0.356785 0.313542 O\n0.178392 0.821608 0.313542 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Ba-Ca-O-Ru",
"density": 6.030460534869988,
"density_atomic": 0.06824713114931408,
"volume": 219.78945850752817,
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"formula_full": "Ba3 Ca1 Ru2 O9",
"formula_reduced": "Ba3CaRu2O9",
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{
"id": "mp-1078915",
"created_at": "2022-09-04T14:44:29.649667Z",
"structure_string": "Ba3 Ca1 O4\n1.0\n5.478772 0.000000 0.000000\n0.000000 5.478772 0.000000\n0.000000 0.000000 5.478772\nBa Ca O\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"elements": [
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"volume": 164.45598479580516,
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"updated_at": "2021-11-28T01:36:44.215000Z",
"spacegroup": 221
},
{
"id": "mp-1214569",
"created_at": "2022-09-04T14:41:33.333286Z",
"structure_string": "Ba3 Ca1 Nb2 O9\n1.0\n2.995418 -5.188216 0.000000\n2.995418 5.188216 0.000000\n0.000000 0.000000 7.393765\nBa Ca Nb O\n3 1 2 9\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.672236 Ba\n0.666667 0.333333 0.327764 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.170163 Nb\n0.666667 0.333333 0.829837 Nb\n0.176446 0.823554 0.313223 O\n0.823554 0.176446 0.686777 O\n0.176446 0.352891 0.313223 O\n0.823554 0.647109 0.686777 O\n0.647109 0.823554 0.313223 O\n0.352891 0.176446 0.686777 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 5.649506371267708,
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"volume": 229.81116407680162,
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"formula_full": "Ba3 Ca1 Nb2 O9",
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{
"id": "mp-1228470",
"created_at": "2022-09-04T14:47:46.885388Z",
"structure_string": "Ba3 Ca1 La2 Cu6 O14\n1.0\n3.847593 -3.930241 0.000000\n3.847593 3.930241 0.000000\n0.000000 0.000000 11.716955\nBa Ca La Cu O\n3 1 2 6 14\ndirect\n0.000000 0.000000 0.183955 Ba\n0.500000 0.500000 0.182947 Ba\n0.000000 0.000000 0.820085 Ba\n0.500000 0.500000 0.498840 Ca\n0.500000 0.500000 0.805396 La\n0.000000 0.000000 0.503486 La\n0.000000 0.500000 0.351171 Cu\n0.500000 0.000000 0.351171 Cu\n0.000000 0.500000 0.652005 Cu\n0.500000 0.000000 0.652005 Cu\n0.000000 0.500000 0.997352 Cu\n0.500000 0.000000 0.997352 Cu\n0.000000 0.500000 0.155758 O\n0.500000 0.000000 0.155758 O\n0.000000 0.500000 0.837072 O\n0.500000 0.000000 0.837072 O\n0.751120 0.751120 0.370743 O\n0.248880 0.248880 0.370743 O\n0.248844 0.751156 0.374561 O\n0.751156 0.248844 0.374561 O\n0.741175 0.741175 0.640875 O\n0.258825 0.258825 0.640875 O\n0.258006 0.741994 0.641615 O\n0.741994 0.258006 0.641615 O\n0.718335 0.718335 0.981494 O\n0.281665 0.281665 0.981494 O\n",
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{
"id": "mp-1228590",
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"structure_string": "Ba3 Ca1 La2 Cu6 O13\n1.0\n3.939587 3.882321 0.000000\n-3.939587 3.882321 0.000000\n0.000000 0.104786 11.930101\nBa Ca La Cu O\n3 1 2 6 13\ndirect\n0.004712 0.004712 0.194711 Ba\n0.496430 0.496430 0.188974 Ba\n0.005527 0.005527 0.816431 Ba\n0.500842 0.500842 0.496052 Ca\n0.504914 0.504914 0.790011 La\n0.999696 0.999696 0.505126 La\n0.999885 0.501546 0.362352 Cu\n0.501546 0.999885 0.362352 Cu\n0.998425 0.500104 0.648304 Cu\n0.500104 0.998425 0.648304 Cu\n0.012407 0.489811 0.993357 Cu\n0.489811 0.012407 0.993357 Cu\n0.250704 0.250704 0.370583 O\n0.751567 0.751567 0.371568 O\n0.752384 0.248969 0.375315 O\n0.248969 0.752384 0.375315 O\n0.255844 0.255844 0.645177 O\n0.742554 0.742554 0.632212 O\n0.742206 0.254893 0.641930 O\n0.254893 0.742206 0.641930 O\n0.992281 0.520485 0.144891 O\n0.520485 0.992281 0.144891 O\n0.920813 0.509239 0.846034 O\n0.509239 0.920813 0.846034 O\n0.293761 0.293761 0.964788 O\n",
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"formula_full": "Ba3 Ca1 La2 Cu6 O13",
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},
{
"id": "mp-1228391",
"created_at": "2022-09-04T14:43:20.965997Z",
"structure_string": "Ba3 Ca1 La2 Cu6 O13\n1.0\n-3.907420 3.974562 -0.011520\n-3.907420 -3.974562 -0.011520\n-3.871500 0.000000 11.832672\nBa Ca La Cu O\n3 1 2 6 13\ndirect\n0.585180 0.085180 0.817161 Ba\n0.100741 0.600741 0.812965 Ba\n0.916234 0.416234 0.182359 Ba\n0.413295 0.913295 0.207900 Ca\n0.250618 0.750618 0.498407 La\n0.751581 0.251581 0.496109 La\n0.175582 0.178172 0.646635 Cu\n0.678172 0.675582 0.646635 Cu\n0.329674 0.329084 0.342857 Cu\n0.829084 0.829674 0.342857 Cu\n0.485009 0.505793 0.006203 Cu\n0.005793 0.985009 0.006203 Cu\n0.057753 0.096306 0.852789 O\n0.596306 0.557753 0.852789 O\n0.435218 0.352688 0.154890 O\n0.852688 0.935218 0.154890 O\n0.434767 0.934767 0.633344 O\n0.935471 0.435471 0.627996 O\n0.934882 0.936395 0.629012 O\n0.436395 0.434882 0.629012 O\n0.562738 0.062738 0.364856 O\n0.080722 0.580722 0.353640 O\n0.071884 0.066284 0.362108 O\n0.566284 0.571884 0.362108 O\n0.263928 0.763928 0.016274 O\n",
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{
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"created_at": "2022-09-04T14:42:46.120024Z",
"structure_string": "Ba3 Ca1 Ir2 O9\n1.0\n2.948863 -5.107580 0.000000\n2.948863 5.107580 0.000000\n0.000000 0.000000 7.252076\nBa Ca Ir O\n3 1 2 9\ndirect\n0.333333 0.666667 0.665726 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.334274 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.158647 Ir\n0.666667 0.333333 0.841353 Ir\n0.821601 0.178399 0.685774 O\n0.821601 0.643202 0.685774 O\n0.356798 0.178399 0.685774 O\n0.643202 0.821601 0.314226 O\n0.178399 0.356798 0.314226 O\n0.178399 0.821601 0.314226 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"formula_full": "Ba3 Ca1 I8",
"formula_reduced": "Ba3CaI8",
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"updated_at": "2021-11-28T01:34:46.891000Z",
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},
{
"id": "mp-1183314",
"created_at": "2022-09-04T14:41:48.632573Z",
"structure_string": "Ba3 Ca1\n1.0\n6.191811 0.000000 0.000000\n0.000000 6.191811 0.000000\n0.000000 0.000000 6.191811\nBa Ca\n3 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ca\n",
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"elements": [
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"Ca"
],
"chemical_system": "Ba-Ca",
"density": 3.162213171424902,
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"volume": 237.38489128165858,
"volume_molar": 35.73913073988612,
"formula_full": "Ba3 Ca1",
"formula_reduced": "Ba3Ca",
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"updated_at": "2021-11-28T01:35:39.533000Z",
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}
]
}