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{
"id": "mp-1213033",
"created_at": "2022-09-04T14:47:22.794910Z",
"structure_string": "Fe8 S12 N8 O48\n1.0\n9.893350 0.000000 0.000000\n0.000000 9.893350 0.000000\n0.000000 0.000000 9.893350\nFe S N O\n8 12 8 48\ndirect\n0.336537 0.336537 0.336537 Fe\n0.163463 0.663463 0.836537 Fe\n0.663463 0.836537 0.163463 Fe\n0.836537 0.163463 0.663463 Fe\n0.602110 0.602110 0.602110 Fe\n0.897890 0.397890 0.102110 Fe\n0.397890 0.102110 0.897890 Fe\n0.102110 0.897890 0.397890 Fe\n0.018449 0.214592 0.376102 S\n0.481551 0.785408 0.876102 S\n0.981551 0.714592 0.123898 S\n0.376102 0.018449 0.214592 S\n0.518449 0.285408 0.623898 S\n0.876102 0.481551 0.785408 S\n0.123898 0.981551 0.714592 S\n0.623898 0.518449 0.285408 S\n0.214592 0.376102 0.018449 S\n0.714592 0.123898 0.981551 S\n0.285408 0.623898 0.518449 S\n0.785408 0.876102 0.481551 S\n0.046178 0.046178 0.046178 N\n0.453822 0.953822 0.546178 N\n0.953822 0.546178 0.453822 N\n0.546178 0.453822 0.953822 N\n0.814524 0.814524 0.814524 N\n0.685476 0.185476 0.314524 N\n0.185476 0.314524 0.685476 N\n0.314524 0.685476 0.185476 N\n0.010270 0.069933 0.333171 O\n0.489730 0.930067 0.833171 O\n0.989730 0.569933 0.166829 O\n0.333171 0.010270 0.069933 O\n0.510270 0.430067 0.666829 O\n0.833171 0.489730 0.930067 O\n0.166829 0.989730 0.569933 O\n0.666829 0.510270 0.430067 O\n0.069933 0.333171 0.010270 O\n0.569933 0.166829 0.989730 O\n0.430067 0.666829 0.510270 O\n0.930067 0.833171 0.489730 O\n0.266154 0.497319 0.441199 O\n0.233846 0.502681 0.941199 O\n0.733846 0.997319 0.058801 O\n0.441199 0.266154 0.497319 O\n0.766154 0.002681 0.558801 O\n0.941199 0.233846 0.502681 O\n0.058801 0.733846 0.997319 O\n0.558801 0.766154 0.002681 O\n0.497319 0.441199 0.266154 O\n0.997319 0.058801 0.733846 O\n0.002681 0.558801 0.766154 O\n0.502681 0.941199 0.233846 O\n0.041001 0.801424 0.228942 O\n0.458999 0.198576 0.728942 O\n0.958999 0.301424 0.271058 O\n0.228942 0.041001 0.801424 O\n0.541001 0.698576 0.771058 O\n0.728942 0.458999 0.198576 O\n0.271058 0.958999 0.301424 O\n0.771058 0.541001 0.698576 O\n0.801424 0.228942 0.041001 O\n0.301424 0.271058 0.958999 O\n0.698576 0.771058 0.541001 O\n0.198576 0.728942 0.458999 O\n0.161795 0.251166 0.398815 O\n0.338205 0.748834 0.898815 O\n0.838205 0.751166 0.101185 O\n0.398815 0.161795 0.251166 O\n0.661795 0.248834 0.601185 O\n0.898815 0.338205 0.748834 O\n0.101185 0.838205 0.751166 O\n0.601185 0.661795 0.248834 O\n0.251166 0.398815 0.161795 O\n0.751166 0.101185 0.838205 O\n0.248834 0.601185 0.661795 O\n0.748834 0.898815 0.338205 O\n",
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"elements": [
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],
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"formula_full": "Fe8 S12 N8 O48",
"formula_reduced": "Fe2S3(NO6)2",
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"energy": -501.69877386,
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"spacegroup": 198
},
{
"id": "mp-768199",
"created_at": "2022-09-04T14:47:23.600369Z",
"structure_string": "Li12 Sb4 S12\n1.0\n8.295702 0.000000 0.000000\n0.000000 8.295702 0.000000\n0.000000 0.000000 8.295702\nLi Sb S\n12 4 12\ndirect\n0.019086 0.019086 0.019086 Li\n0.209627 0.290373 0.709627 Li\n0.215025 0.715025 0.784975 Li\n0.284975 0.284975 0.284975 Li\n0.290373 0.709627 0.209627 Li\n0.480914 0.980914 0.519086 Li\n0.519086 0.480914 0.980914 Li\n0.709627 0.209627 0.290373 Li\n0.715025 0.784975 0.215025 Li\n0.784975 0.215025 0.715025 Li\n0.790373 0.790373 0.790373 Li\n0.980914 0.519086 0.480914 Li\n0.039192 0.960808 0.460808 Sb\n0.460808 0.039192 0.960808 Sb\n0.539192 0.539192 0.539192 Sb\n0.960808 0.460808 0.039192 Sb\n0.998492 0.245420 0.383319 S\n0.116681 0.001508 0.745420 S\n0.245420 0.383319 0.998492 S\n0.254580 0.616681 0.498492 S\n0.383319 0.998492 0.245420 S\n0.501508 0.754580 0.883319 S\n0.498492 0.254580 0.616681 S\n0.616681 0.498492 0.254580 S\n0.745420 0.116681 0.001508 S\n0.754580 0.883319 0.501508 S\n0.883319 0.501508 0.754580 S\n0.001508 0.745420 0.116681 S\n",
"nsites": 28,
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"elements": [
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],
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"density": 2.77807502717571,
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"volume": 570.8991922334235,
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"formula_full": "Li12 Sb4 S12",
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"updated_at": "2021-11-28T01:38:07.471000Z",
"spacegroup": 198
},
{
"id": "mp-2488",
"created_at": "2022-09-04T14:47:27.175167Z",
"structure_string": "Si4 Os4\n1.0\n4.794101 0.000000 0.000000\n0.000000 4.794101 0.000000\n0.000000 0.000000 4.794101\nSi Os\n4 4\ndirect\n0.164550 0.335450 0.664550 Si\n0.335450 0.664550 0.164550 Si\n0.664550 0.164550 0.335450 Si\n0.835450 0.835450 0.835450 Si\n0.877178 0.622822 0.377178 Os\n0.622822 0.377178 0.877178 Os\n0.377178 0.877178 0.622822 Os\n0.122822 0.122822 0.122822 Os\n",
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],
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"volume": 110.18476200881983,
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"formula_full": "Si4 Os4",
"formula_reduced": "SiOs",
"formula_anonymous": "AB",
"energy": -69.23775952,
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"updated_at": "2021-11-28T01:38:13.503000Z",
"spacegroup": 198
},
{
"id": "mp-1025397",
"created_at": "2022-09-04T14:47:27.745181Z",
"structure_string": "Ge4 Ru4\n1.0\n4.896783 0.000000 0.000000\n0.000000 4.896783 0.000000\n0.000000 0.000000 4.896783\nGe Ru\n4 4\ndirect\n0.086219 0.086219 0.086219 Ge\n0.413781 0.913781 0.586219 Ge\n0.913781 0.586219 0.413781 Ge\n0.586219 0.413781 0.913781 Ge\n0.377865 0.377865 0.377865 Ru\n0.122135 0.622135 0.877865 Ru\n0.622135 0.877865 0.122135 Ru\n0.877865 0.122135 0.622135 Ru\n",
"nsites": 8,
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],
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"volume": 117.4174315883153,
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"formula_full": "Ge4 Ru4",
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"energy": -57.85191777,
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"spacegroup": 198
},
{
"id": "mp-17538",
"created_at": "2022-09-04T14:47:28.565857Z",
"structure_string": "K12 Sb4 Se12\n1.0\n9.980640 0.000000 0.000000\n0.000000 9.980640 0.000000\n0.000000 0.000000 9.980640\nK Sb Se\n12 4 12\ndirect\n0.817376 0.182624 0.682624 K\n0.187859 0.312141 0.687859 K\n0.312141 0.687859 0.187859 K\n0.687859 0.187859 0.312141 K\n0.812141 0.812141 0.812141 K\n0.421655 0.078345 0.921655 K\n0.078345 0.921655 0.421655 K\n0.921655 0.421655 0.078345 K\n0.578345 0.578345 0.578345 K\n0.682624 0.817376 0.182624 K\n0.182624 0.682624 0.817376 K\n0.317376 0.317376 0.317376 K\n0.027709 0.027709 0.027709 Sb\n0.472291 0.972291 0.527709 Sb\n0.527709 0.472291 0.972291 Sb\n0.972291 0.527709 0.472291 Sb\n0.220840 0.602392 0.497375 Se\n0.779160 0.102392 0.002625 Se\n0.997375 0.279160 0.397608 Se\n0.720840 0.897608 0.502625 Se\n0.102392 0.002625 0.779160 Se\n0.502625 0.720840 0.897608 Se\n0.002625 0.779160 0.102392 Se\n0.397608 0.997375 0.279160 Se\n0.497375 0.220840 0.602392 Se\n0.897608 0.502625 0.720840 Se\n0.602392 0.497375 0.220840 Se\n0.279160 0.397608 0.997375 Se\n",
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"volume": 994.203237031686,
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"formula_full": "K12 Sb4 Se12",
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{
"id": "mp-556747",
"created_at": "2022-09-04T14:47:28.853317Z",
"structure_string": "Ag12 S4 N4 O12\n1.0\n8.047341 0.000000 0.000000\n0.000000 8.047341 0.000000\n0.000000 0.000000 8.047341\nAg S N O\n12 4 4 12\ndirect\n0.315672 0.980520 0.358120 Ag\n0.480520 0.141880 0.684328 Ag\n0.019480 0.858120 0.184328 Ag\n0.815672 0.519480 0.641880 Ag\n0.358120 0.315672 0.980520 Ag\n0.519480 0.641880 0.815672 Ag\n0.684328 0.480520 0.141880 Ag\n0.141880 0.684328 0.480520 Ag\n0.641880 0.815672 0.519480 Ag\n0.980520 0.358120 0.315672 Ag\n0.858120 0.184328 0.019480 Ag\n0.184328 0.019480 0.858120 Ag\n0.856830 0.643170 0.356830 S\n0.143170 0.143170 0.143170 S\n0.643170 0.356830 0.856830 S\n0.356830 0.856830 0.643170 S\n0.079273 0.579273 0.920727 N\n0.920727 0.079273 0.579273 N\n0.420727 0.420727 0.420727 N\n0.579273 0.920727 0.079273 N\n0.691110 0.921319 0.967788 O\n0.467788 0.808890 0.078681 O\n0.078681 0.467788 0.808890 O\n0.921319 0.967788 0.691110 O\n0.032212 0.191110 0.578681 O\n0.967788 0.691110 0.921319 O\n0.308890 0.421319 0.532212 O\n0.578681 0.032212 0.191110 O\n0.191110 0.578681 0.032212 O\n0.808890 0.078681 0.467788 O\n0.532212 0.308890 0.421319 O\n0.421319 0.532212 0.308890 O\n",
"nsites": 32,
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"elements": [
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"formula_full": "Ag12 S4 N4 O12",
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"energy": -160.07445351,
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"spacegroup": 198
},
{
"id": "mp-1202238",
"created_at": "2022-09-04T14:47:29.260147Z",
"structure_string": "Cs8 Fe8 Mo12 O48\n1.0\n11.093496 0.000000 0.000000\n0.000000 11.093496 0.000000\n0.000000 0.000000 11.093496\nCs Fe Mo O\n8 8 12 48\ndirect\n0.820611 0.820611 0.820611 Cs\n0.179389 0.320611 0.679389 Cs\n0.320611 0.679389 0.179389 Cs\n0.679389 0.179389 0.320611 Cs\n0.957256 0.542744 0.457256 Cs\n0.542744 0.457256 0.957256 Cs\n0.042744 0.042744 0.042744 Cs\n0.457256 0.957256 0.542744 Cs\n0.162882 0.662882 0.837118 Fe\n0.662882 0.837118 0.162882 Fe\n0.837118 0.162882 0.662882 Fe\n0.337118 0.337118 0.337118 Fe\n0.887789 0.387789 0.112211 Fe\n0.387789 0.112211 0.887789 Fe\n0.112211 0.887789 0.387789 Fe\n0.612211 0.612211 0.612211 Fe\n0.973504 0.699723 0.122958 Mo\n0.877042 0.473504 0.800277 Mo\n0.199723 0.377042 0.026496 Mo\n0.473504 0.800277 0.877042 Mo\n0.377042 0.026496 0.199723 Mo\n0.699723 0.122958 0.973504 Mo\n0.026496 0.199723 0.377042 Mo\n0.122958 0.973504 0.699723 Mo\n0.800277 0.877042 0.473504 Mo\n0.526496 0.300277 0.622958 Mo\n0.622958 0.526496 0.300277 Mo\n0.300277 0.622958 0.526496 Mo\n0.053950 0.723392 0.983327 O\n0.016673 0.553950 0.776608 O\n0.223392 0.516673 0.946050 O\n0.553950 0.776608 0.016673 O\n0.516673 0.946050 0.223392 O\n0.723392 0.983327 0.053950 O\n0.946050 0.223392 0.516673 O\n0.983327 0.053950 0.723392 O\n0.776608 0.016673 0.553950 O\n0.446050 0.276608 0.483327 O\n0.483327 0.446050 0.276608 O\n0.276608 0.483327 0.446050 O\n0.982216 0.545046 0.171723 O\n0.828277 0.482216 0.954954 O\n0.045046 0.328277 0.017784 O\n0.482216 0.954954 0.828277 O\n0.328277 0.017784 0.045046 O\n0.545046 0.171723 0.982216 O\n0.017784 0.045046 0.328277 O\n0.171723 0.982216 0.545046 O\n0.954954 0.828277 0.482216 O\n0.517784 0.454954 0.671723 O\n0.671723 0.517784 0.454954 O\n0.454954 0.671723 0.517784 O\n0.820312 0.749416 0.103730 O\n0.896270 0.320312 0.750584 O\n0.249416 0.396270 0.179688 O\n0.320312 0.750584 0.896270 O\n0.396270 0.179688 0.249416 O\n0.749416 0.103730 0.820312 O\n0.179688 0.249416 0.396270 O\n0.103730 0.820312 0.749416 O\n0.750584 0.896270 0.320312 O\n0.679688 0.250584 0.603730 O\n0.603730 0.679688 0.250584 O\n0.250584 0.603730 0.679688 O\n0.048177 0.789018 0.235788 O\n0.764212 0.548177 0.710982 O\n0.289018 0.264212 0.951823 O\n0.548177 0.710982 0.764212 O\n0.264212 0.951823 0.289018 O\n0.789018 0.235788 0.048177 O\n0.951823 0.289018 0.264212 O\n0.235788 0.048177 0.789018 O\n0.710982 0.764212 0.548177 O\n0.451823 0.210982 0.735788 O\n0.735788 0.451823 0.210982 O\n0.210982 0.735788 0.451823 O\n",
"nsites": 76,
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"volume": 1365.2283348620006,
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"formula_full": "Cs8 Fe8 Mo12 O48",
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"spacegroup": 198
},
{
"id": "mp-12923",
"created_at": "2022-09-04T14:47:29.933692Z",
"structure_string": "Sr4 P4 Ir4\n1.0\n6.383567 0.000000 0.000000\n0.000000 6.383567 0.000000\n0.000000 0.000000 6.383567\nSr P Ir\n4 4 4\ndirect\n0.618959 0.381041 0.881041 Sr\n0.381041 0.881041 0.618959 Sr\n0.118959 0.118959 0.118959 Sr\n0.881041 0.618959 0.381041 Sr\n0.161399 0.338601 0.661399 P\n0.661399 0.161399 0.338601 P\n0.338601 0.661399 0.161399 P\n0.838601 0.838601 0.838601 P\n0.591694 0.908306 0.091694 Ir\n0.091694 0.591694 0.908306 Ir\n0.408306 0.408306 0.408306 Ir\n0.908306 0.091694 0.591694 Ir\n",
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],
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"formula_full": "Sr4 P4 Ir4",
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