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{
"id": "mp-1443117",
"created_at": "2022-09-04T14:47:59.951655Z",
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{
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"updated_at": "2021-11-28T01:38:27.765000Z",
"spacegroup": 5
},
{
"id": "mp-1235314",
"created_at": "2022-09-04T14:48:00.062031Z",
"structure_string": "Ba3 Li1 Ti3 O8\n1.0\n5.869198 -0.025104 -0.127690\n-2.960376 5.109322 0.746720\n-0.115930 0.892541 7.756301\nBa Li Ti O\n3 1 3 8\ndirect\n0.054128 0.109634 0.055793 Ba\n0.287630 0.594062 0.616645 Ba\n0.671411 0.349218 0.312649 Ba\n0.812147 0.644797 0.886679 Li\n0.965720 0.969653 0.498962 Ti\n0.356265 0.707251 0.158054 Ti\n0.596666 0.185461 0.764206 Ti\n0.064481 0.634522 0.042085 O\n0.176522 0.357165 0.342451 O\n0.552100 0.106898 0.011164 O\n0.689939 0.860426 0.347175 O\n0.290621 0.056058 0.653235 O\n0.545492 0.616611 0.033803 O\n0.779855 0.554542 0.663739 O\n0.813270 0.076622 0.687468 O\n",
"nsites": 15,
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"elements": [
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"density": 5.020967265269803,
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"volume": 228.36883546913486,
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"formula_full": "Ba3 Li1 Ti3 O8",
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"formula_anonymous": "AB3C3D8",
"energy": -116.37828948,
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{
"id": "mp-1184878",
"created_at": "2022-09-04T14:48:00.100738Z",
"structure_string": "K3 Cu1\n1.0\n5.813225 0.000000 0.000000\n0.000000 5.813225 0.000000\n0.000000 0.000000 5.813225\nK Cu\n3 1\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cu\n",
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"formula_full": "K3 Cu1",
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"updated_at": "2021-11-28T01:38:30.774000Z",
"spacegroup": 221
},
{
"id": "mp-1217143",
"created_at": "2022-09-04T14:48:00.253660Z",
"structure_string": "Ti3 Ag1 S6\n1.0\n6.683278 -2.971165 0.000000\n6.683278 2.971165 0.000000\n5.362396 0.000000 4.973805\nTi Ag S\n3 1 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.167264 0.167264 0.167264 Ti\n0.832736 0.832736 0.832736 Ti\n0.000000 0.000000 0.000000 Ag\n0.570057 0.245364 0.907520 S\n0.907520 0.570057 0.245364 S\n0.245364 0.907520 0.570057 S\n0.754636 0.092480 0.429943 S\n0.092480 0.429943 0.754636 S\n0.429943 0.754636 0.092480 S\n",
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"density_atomic": 0.050624990264499674,
"volume": 197.53090218394397,
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"formula_full": "Ti3 Ag1 S6",
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"energy": -65.84570209,
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"updated_at": "2021-11-28T01:38:27.833000Z",
"spacegroup": 148
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{
"id": "mp-1080057",
"created_at": "2022-09-04T14:48:00.363464Z",
"structure_string": "Ce2 Cu2 Si4\n1.0\n2.102498 -8.211891 0.000000\n2.102498 8.211891 0.000000\n0.000000 0.000000 4.115197\nCe Cu Si\n2 2 4\ndirect\n0.895698 0.104302 0.250000 Ce\n0.104302 0.895698 0.750000 Ce\n0.678614 0.321386 0.250000 Cu\n0.321386 0.678614 0.750000 Cu\n0.536425 0.463575 0.250000 Si\n0.463575 0.536425 0.750000 Si\n0.248837 0.751163 0.250000 Si\n0.751163 0.248837 0.750000 Si\n",
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"volume": 142.10173924345423,
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"formula_full": "Ce2 Cu2 Si4",
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"formula_anonymous": "ABC2",
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{
"id": "mp-1028592",
"created_at": "2022-09-04T14:48:00.416655Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n1.750155 -3.031358 0.000000\n1.750155 3.031358 0.000000\n0.000000 0.000000 39.599176\nTe Mo W Se\n6 2 2 2\ndirect\n0.000000 0.000000 0.704034 Te\n0.333333 0.666667 0.047435 Te\n0.333333 0.666667 0.423443 Te\n0.333333 0.666667 0.140442 Te\n0.333333 0.666667 0.515857 Te\n0.000000 0.000000 0.611028 Te\n0.000000 0.000000 0.469641 Mo\n0.333333 0.666667 0.281799 Mo\n0.000000 0.000000 0.093926 W\n0.333333 0.666667 0.657552 W\n0.000000 0.000000 0.322659 Se\n0.000000 0.000000 0.240933 Se\n",
"nsites": 12,
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"elements": [
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"density": 5.861162859310709,
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"spacegroup": 156
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{
"id": "mp-7143",
"created_at": "2022-09-04T14:48:07.138611Z",
"structure_string": "Ba1 Pu1 O3\n1.0\n4.412635 0.000000 0.000000\n0.000000 4.412635 0.000000\n0.000000 0.000000 4.412635\nBa Pu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Pu\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Y8 Si12 Rh4\n1.0\n4.091675 -7.086989 0.000000\n4.091675 7.086989 0.000000\n0.000000 0.000000 7.972876\nY Si Rh\n8 12 4\ndirect\n0.000000 0.000000 0.250000 Y\n0.000000 0.000000 0.750000 Y\n0.007979 0.503989 0.250000 Y\n0.496011 0.503989 0.250000 Y\n0.503989 0.007979 0.750000 Y\n0.496011 0.992021 0.250000 Y\n0.503989 0.496011 0.750000 Y\n0.992021 0.496011 0.750000 Y\n0.166265 0.332530 0.999277 Si\n0.667470 0.833735 0.999277 Si\n0.166265 0.332530 0.500723 Si\n0.332530 0.166265 0.000723 Si\n0.166265 0.833735 0.999277 Si\n0.667470 0.833735 0.500723 Si\n0.833735 0.667470 0.000723 Si\n0.332530 0.166265 0.499277 Si\n0.166265 0.833735 0.500723 Si\n0.833735 0.667470 0.499277 Si\n0.833735 0.166265 0.000723 Si\n0.833735 0.166265 0.499277 Si\n0.333333 0.666667 0.986008 Rh\n0.333333 0.666667 0.513992 Rh\n0.666667 0.333333 0.013992 Rh\n0.666667 0.333333 0.486008 Rh\n",
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{
"id": "mp-1221405",
"created_at": "2022-09-04T14:47:58.060671Z",
"structure_string": "Na1 Co2 O4\n1.0\n11.155420 -1.498860 0.000000\n11.155420 1.498860 0.000000\n10.954031 0.000000 2.588279\nNa Co O\n1 2 4\ndirect\n0.584095 0.584095 0.584095 Na\n0.001466 0.001466 0.001466 Co\n0.498530 0.498530 0.498530 Co\n0.693933 0.693933 0.693933 O\n0.199871 0.199871 0.199871 O\n0.805601 0.805601 0.805601 O\n0.298504 0.298504 0.298504 O\n",
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"formula_full": "Na1 Co2 O4",
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"spacegroup": 160
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{
"id": "mp-1220761",
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"structure_string": "Nb12 Zn1 Se16\n1.0\n6.971959 0.000000 0.000000\n-0.007770 10.131842 0.000000\n-3.482060 -5.054525 8.820989\nNb Zn Se\n12 1 16\ndirect\n0.679498 0.619400 0.108003 Nb\n0.179634 0.619946 0.108855 Nb\n0.879563 0.891057 0.510848 Nb\n0.382184 0.891718 0.512044 Nb\n0.816143 0.488018 0.380062 Nb\n0.314524 0.489214 0.380574 Nb\n0.820366 0.380054 0.891145 Nb\n0.320502 0.380600 0.891997 Nb\n0.617816 0.108282 0.487956 Nb\n0.120437 0.108943 0.489152 Nb\n0.685476 0.510786 0.619426 Nb\n0.183857 0.511982 0.619938 Nb\n0.000000 0.000000 0.000000 Zn\n0.264545 0.939542 0.279876 Se\n0.765920 0.939681 0.280756 Se\n0.454780 0.718927 0.658993 Se\n0.954401 0.720102 0.659821 Se\n0.155172 0.340153 0.060017 Se\n0.655626 0.341062 0.060237 Se\n0.234080 0.060319 0.719244 Se\n0.735455 0.060458 0.720124 Se\n0.045599 0.279898 0.340179 Se\n0.545220 0.281073 0.341007 Se\n0.344374 0.658938 0.939763 Se\n0.844828 0.659847 0.939983 Se\n0.458384 0.333346 0.666289 Se\n0.958659 0.333139 0.666543 Se\n0.041341 0.666861 0.333457 Se\n0.541616 0.666654 0.333711 Se\n",
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{
"id": "mp-1093928",
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"structure_string": "Ta1 Mn1 Re2\n1.0\n-4.941577 5.273331 7.363911\n4.941577 -5.273331 7.363911\n4.941577 5.273331 -7.363911\nTa Mn Re\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Mn\n0.000000 0.264883 0.264883 Re\n0.000000 0.735117 0.735117 Re\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.78465868,
"band_gap": 0.0,
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"total_magnetization": 8.9339006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.703000Z",
"spacegroup": 71
}
]
}