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{
"id": "mp-6273",
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"structure_string": "Ba4 Na1 Sb3 O12\n1.0\n-4.206572 4.206572 4.206572\n4.206572 -4.206572 4.206572\n4.206572 4.206572 -4.206572\nBa Na Sb O\n4 1 3 12\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.727839 0.727839 0.000000 O\n0.272161 0.000000 0.272161 O\n0.727839 0.000000 0.727839 O\n0.000000 0.727839 0.727839 O\n0.000000 0.272161 0.272161 O\n0.272161 0.272161 0.000000 O\n0.250000 0.750000 0.500000 O\n0.750000 0.500000 0.250000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:41:48.440231Z",
"structure_string": "Ti4 Zn3 Sn1 O12\n1.0\n-3.869765 3.869765 3.869765\n3.869765 -3.869765 3.869765\n3.869765 3.869765 -3.869765\nTi Zn Sn O\n4 3 1 12\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Sn\n0.748557 0.251443 0.000000 O\n0.497113 0.748557 0.748557 O\n0.748557 0.000000 0.251443 O\n0.748557 0.748557 0.497113 O\n0.000000 0.251443 0.748557 O\n0.251443 0.000000 0.748557 O\n0.251443 0.251443 0.502887 O\n0.502887 0.251443 0.251443 O\n0.251443 0.502887 0.251443 O\n0.251443 0.748557 0.000000 O\n0.000000 0.748557 0.251443 O\n0.748557 0.497113 0.748557 O\n",
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"formula_full": "Ti4 Zn3 Sn1 O12",
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"energy": -146.15393228,
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"updated_at": "2021-11-28T01:35:26.470000Z",
"spacegroup": 229
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{
"id": "mp-1147529",
"created_at": "2022-09-04T14:41:51.109907Z",
"structure_string": "Ba4 Cu3 Br1 O6\n1.0\n-3.999136 3.999136 3.999136\n3.999136 -3.999136 3.999136\n3.999136 3.999136 -3.999136\nBa Cu Br O\n4 3 1 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Br\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n0.500000 0.750000 0.250000 O\n0.500000 0.250000 0.750000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"elements": [
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"density": 5.944471209606149,
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"volume": 255.8341478292281,
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"formula_full": "Ba4 Cu3 Br1 O6",
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"spacegroup": 229
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{
"id": "mp-16852",
"created_at": "2022-09-04T14:41:51.939157Z",
"structure_string": "Ga14 Ni6\n1.0\n-4.232330 4.232330 4.232330\n4.232330 -4.232330 4.232330\n4.232330 4.232330 -4.232330\nGa Ni\n14 6\ndirect\n0.750000 0.250000 0.500000 Ga\n0.500000 0.250000 0.750000 Ga\n0.500000 0.750000 0.250000 Ga\n0.250000 0.500000 0.750000 Ga\n0.750000 0.500000 0.250000 Ga\n0.250000 0.750000 0.500000 Ga\n0.323194 0.323194 0.323194 Ga\n0.000000 0.000000 0.323194 Ga\n0.323194 0.000000 0.000000 Ga\n0.000000 0.323194 0.000000 Ga\n0.676806 0.000000 0.000000 Ga\n0.000000 0.676806 0.000000 Ga\n0.000000 0.000000 0.676806 Ga\n0.676806 0.676806 0.676806 Ga\n0.349849 0.349849 0.000000 Ni\n0.000000 0.349849 0.349849 Ni\n0.000000 0.650151 0.650151 Ni\n0.650151 0.000000 0.650151 Ni\n0.349849 0.000000 0.349849 Ni\n0.650151 0.650151 0.000000 Ni\n",
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"elements": [
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"volume": 303.24842910556134,
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"formula_full": "Ga14 Ni6",
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"spacegroup": 229
},
{
"id": "mp-600005",
"created_at": "2022-09-04T14:41:52.895741Z",
"structure_string": "Si8 O16\n1.0\n-4.982897 4.982897 4.982897\n4.982897 -4.982897 4.982897\n4.982897 4.982897 -4.982897\nSi O\n8 16\ndirect\n0.313768 0.313768 0.313768 Si\n0.000000 0.313768 0.000000 Si\n0.000000 0.000000 0.313768 Si\n0.313768 0.000000 0.000000 Si\n0.000000 0.000000 0.686232 Si\n0.686232 0.000000 0.000000 Si\n0.000000 0.686232 0.000000 Si\n0.686232 0.686232 0.686232 Si\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.189103 0.189103 0.378207 O\n0.189103 0.378207 0.189103 O\n0.810897 0.000000 0.189103 O\n0.000000 0.810897 0.189103 O\n0.378207 0.189103 0.189103 O\n0.189103 0.810897 0.000000 O\n0.810897 0.189103 0.000000 O\n0.189103 0.000000 0.810897 O\n0.621793 0.810897 0.810897 O\n0.810897 0.621793 0.810897 O\n0.000000 0.189103 0.810897 O\n0.810897 0.810897 0.621793 O\n",
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"volume": 494.88663074516745,
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"formula_full": "Si8 O16",
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"updated_at": "2021-11-28T01:35:30.940000Z",
"spacegroup": 229
},
{
"id": "mp-1192110",
"created_at": "2022-09-04T14:41:53.242476Z",
"structure_string": "Tm6 Si4 Ni12\n1.0\n-4.347707 4.347707 4.347707\n4.347707 -4.347707 4.347707\n4.347707 4.347707 -4.347707\nTm Si Ni\n6 4 12\ndirect\n0.714907 0.714907 0.000000 Tm\n0.285093 0.000000 0.285093 Tm\n0.000000 0.285093 0.285093 Tm\n0.285093 0.285093 0.000000 Tm\n0.714907 0.000000 0.714907 Tm\n0.000000 0.714907 0.714907 Tm\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.331383 0.331383 0.662767 Ni\n0.668617 0.000000 0.331383 Ni\n0.000000 0.668617 0.331383 Ni\n0.668617 0.331383 0.000000 Ni\n0.331383 0.662767 0.331383 Ni\n0.000000 0.331383 0.668617 Ni\n0.331383 0.668617 0.000000 Ni\n0.331383 0.000000 0.668617 Ni\n0.662767 0.331383 0.331383 Ni\n0.668617 0.668617 0.337233 Ni\n0.668617 0.337233 0.668617 Ni\n0.337233 0.668617 0.668617 Ni\n",
"nsites": 22,
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"elements": [
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"density": 9.245342436888079,
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"volume": 328.73110290149276,
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"formula_full": "Tm6 Si4 Ni12",
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"spacegroup": 229
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{
"id": "mp-1189529",
"created_at": "2022-09-04T14:41:53.740906Z",
"structure_string": "Ho4 Ge6 Ir7\n1.0\n-4.197161 4.197161 4.197161\n4.197161 -4.197161 4.197161\n4.197161 4.197161 -4.197161\nHo Ge Ir\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\n0.500000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.682505 0.682505 0.000000 Ge\n0.317495 0.000000 0.317495 Ge\n0.000000 0.317495 0.317495 Ge\n0.317495 0.317495 0.000000 Ge\n0.682505 0.000000 0.682505 Ge\n0.000000 0.682505 0.682505 Ge\n0.750000 0.250000 0.500000 Ir\n0.750000 0.500000 0.250000 Ir\n0.500000 0.250000 0.750000 Ir\n0.250000 0.500000 0.750000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.750000 0.250000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 17,
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"density": 13.70579659416788,
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"formula_full": "Ho4 Ge6 Ir7",
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{
"id": "mp-1106289",
"created_at": "2022-09-04T14:41:54.727199Z",
"structure_string": "Ga14 Pd6\n1.0\n-4.438151 4.438151 4.438151\n4.438151 -4.438151 4.438151\n4.438151 4.438151 -4.438151\nGa Pd\n14 6\ndirect\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.000000 0.000000 0.327558 Ga\n0.000000 0.327558 0.000000 Ga\n0.327558 0.000000 0.000000 Ga\n0.672442 0.672442 0.672442 Ga\n0.000000 0.000000 0.672442 Ga\n0.000000 0.672442 0.000000 Ga\n0.672442 0.000000 0.000000 Ga\n0.327558 0.327558 0.327558 Ga\n0.656120 0.656120 0.000000 Pd\n0.343880 0.000000 0.343880 Pd\n0.000000 0.343880 0.343880 Pd\n0.343880 0.343880 0.000000 Pd\n0.656120 0.000000 0.656120 Pd\n0.000000 0.656120 0.656120 Pd\n",
"nsites": 20,
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"formula_full": "Ga14 Pd6",
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{
"id": "mp-1105803",
"created_at": "2022-09-04T14:41:55.904921Z",
"structure_string": "Dy4 Ge6 Ir7\n1.0\n-4.203089 4.203089 4.203089\n4.203089 -4.203089 4.203089\n4.203089 4.203089 -4.203089\nDy Ge Ir\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Dy\n0.000000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Dy\n0.682757 0.682757 0.000000 Ge\n0.317243 0.000000 0.317243 Ge\n0.000000 0.317243 0.317243 Ge\n0.317243 0.317243 0.000000 Ge\n0.682757 0.000000 0.682757 Ge\n0.000000 0.682757 0.682757 Ge\n0.750000 0.250000 0.500000 Ir\n0.750000 0.500000 0.250000 Ir\n0.500000 0.250000 0.750000 Ir\n0.250000 0.500000 0.750000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.750000 0.250000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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"formula_full": "Dy4 Ge6 Ir7",
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{
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"created_at": "2022-09-04T14:41:57.028893Z",
"structure_string": "U4 Ga12 Co1\n1.0\n-4.279150 4.279150 4.279150\n4.279150 -4.279150 4.279150\n4.279150 4.279150 -4.279150\nU Ga Co\n4 12 1\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.750000 0.250000 0.500000 Ga\n0.000000 0.281584 0.281584 Ga\n0.281584 0.281584 0.000000 Ga\n0.718416 0.000000 0.718416 Ga\n0.500000 0.250000 0.750000 Ga\n0.750000 0.500000 0.250000 Ga\n0.250000 0.750000 0.500000 Ga\n0.250000 0.500000 0.750000 Ga\n0.281584 0.000000 0.281584 Ga\n0.500000 0.750000 0.250000 Ga\n0.718416 0.718416 0.000000 Ga\n0.000000 0.718416 0.718416 Ga\n0.000000 0.000000 0.000000 Co\n",
"nsites": 17,
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{
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"created_at": "2022-09-04T14:42:01.969621Z",
"structure_string": "Er4 Ge6 Os7\n1.0\n-4.170829 4.170829 4.170829\n4.170829 -4.170829 4.170829\n4.170829 4.170829 -4.170829\nEr Ge Os\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Er\n0.000000 0.500000 0.000000 Er\n0.500000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.690166 0.690166 0.000000 Ge\n0.309834 0.000000 0.309834 Ge\n0.000000 0.309834 0.309834 Ge\n0.309834 0.309834 0.000000 Ge\n0.690166 0.000000 0.690166 Ge\n0.000000 0.690166 0.690166 Ge\n0.750000 0.250000 0.500000 Os\n0.750000 0.500000 0.250000 Os\n0.500000 0.250000 0.750000 Os\n0.250000 0.500000 0.750000 Os\n0.250000 0.750000 0.500000 Os\n0.500000 0.750000 0.250000 Os\n0.000000 0.000000 0.000000 Os\n",
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"elements": [
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