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{
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{
"id": "mp-1210358",
"created_at": "2022-09-04T14:47:21.916300Z",
"structure_string": "Na2 Mo12 O34\n1.0\n5.658727 0.000000 0.000000\n0.000000 9.777483 0.000000\n0.000000 0.128115 13.412857\nNa Mo O\n2 12 34\ndirect\n0.250000 0.924403 0.097343 Na\n0.750000 0.075597 0.902657 Na\n0.250000 0.309796 0.991761 Mo\n0.750000 0.690204 0.008239 Mo\n0.250000 0.584551 0.670590 Mo\n0.750000 0.415449 0.329410 Mo\n0.250000 0.275748 0.493882 Mo\n0.750000 0.724252 0.506118 Mo\n0.250000 0.934106 0.799191 Mo\n0.750000 0.065894 0.200809 Mo\n0.250000 0.917162 0.361833 Mo\n0.750000 0.082838 0.638167 Mo\n0.250000 0.596236 0.182085 Mo\n0.750000 0.403764 0.817915 Mo\n0.250000 0.475295 0.050052 O\n0.750000 0.524705 0.949948 O\n0.250000 0.401481 0.590310 O\n0.750000 0.598519 0.409690 O\n0.250000 0.740308 0.263945 O\n0.750000 0.259692 0.736055 O\n0.250000 0.945474 0.929442 O\n0.750000 0.054526 0.070558 O\n0.487869 0.976718 0.243926 O\n0.512131 0.023282 0.756074 O\n0.987869 0.023282 0.756074 O\n0.012131 0.976718 0.243926 O\n0.488235 0.712243 0.085699 O\n0.511765 0.287757 0.914301 O\n0.988235 0.287757 0.914301 O\n0.011765 0.712243 0.085699 O\n0.250000 0.088239 0.407436 O\n0.750000 0.911761 0.592564 O\n0.493913 0.343578 0.410264 O\n0.506087 0.656422 0.589736 O\n0.993913 0.656422 0.589736 O\n0.006087 0.343578 0.410264 O\n0.493819 0.843598 0.428341 O\n0.506181 0.156402 0.571659 O\n0.993819 0.156402 0.571659 O\n0.006181 0.843598 0.428341 O\n0.250000 0.183166 0.084201 O\n0.750000 0.816834 0.915799 O\n0.495605 0.501099 0.232148 O\n0.504395 0.498901 0.767852 O\n0.995605 0.498901 0.767852 O\n0.004395 0.501099 0.232148 O\n0.250000 0.759650 0.759230 O\n0.750000 0.240350 0.240770 O\n",
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"elements": [
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"density_atomic": 0.06468061358317079,
"volume": 742.107987863756,
"volume_molar": 9.310580754241478,
"formula_full": "Na2 Mo12 O34",
"formula_reduced": "NaMo6O17",
"formula_anonymous": "AB6C17",
"energy": -396.35982332,
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"spacegroup": 11
},
{
"id": "mp-1217738",
"created_at": "2022-09-04T14:47:21.980182Z",
"structure_string": "Tb2 In3 Cu1\n1.0\n0.000000 0.000000 -3.611321\n-2.392673 -4.143768 0.000000\n-7.213151 4.164058 0.000000\nTb In Cu\n2 3 1\ndirect\n0.000000 0.999967 0.007792 Tb\n0.000000 0.499990 0.495738 Tb\n0.500000 0.499965 0.837043 In\n0.500000 0.499956 0.182855 In\n0.500000 0.999989 0.646840 In\n0.500000 0.999933 0.329733 Cu\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Cu-In-Tb",
"density": 8.374731305611077,
"density_atomic": 0.041689408662412795,
"volume": 143.92144653780144,
"volume_molar": 14.445253490557585,
"formula_full": "Tb2 In3 Cu1",
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"formula_anonymous": "AB2C3",
"energy": -23.93654315,
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"updated_at": "2021-11-28T01:38:01.833000Z",
"spacegroup": 25
},
{
"id": "mp-1246768",
"created_at": "2022-09-04T14:47:21.991553Z",
"structure_string": "Sn10 Ge4 N12\n1.0\n5.707708 -0.615040 0.153706\n-3.771209 6.019314 0.000000\n-1.547173 -0.969332 14.658588\nSn Ge N\n10 4 12\ndirect\n0.149979 0.789590 0.971591 Sn\n0.850021 0.639611 0.528409 Sn\n0.850021 0.210410 0.028409 Sn\n0.149979 0.360389 0.471591 Sn\n0.264280 0.218782 0.683396 Sn\n0.735720 0.954501 0.816604 Sn\n0.735720 0.781218 0.316604 Sn\n0.264280 0.045499 0.183396 Sn\n0.000000 0.599131 0.750000 Sn\n0.000000 0.400869 0.250000 Sn\n0.529483 0.974713 0.593166 Ge\n0.470517 0.445230 0.906834 Ge\n0.470517 0.025287 0.406834 Ge\n0.529483 0.554770 0.093166 Ge\n0.789713 0.989508 0.673370 N\n0.210287 0.199795 0.826630 N\n0.210287 0.010492 0.326630 N\n0.789713 0.800205 0.173370 N\n0.193775 0.882315 0.651085 N\n0.806225 0.688540 0.848915 N\n0.806225 0.117685 0.348915 N\n0.193775 0.311460 0.151085 N\n0.700306 0.243345 0.515477 N\n0.299694 0.543038 0.984523 N\n0.299694 0.756655 0.484523 N\n0.700306 0.456962 0.015477 N\n",
"nsites": 26,
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"elements": [
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"Ge",
"N"
],
"chemical_system": "Ge-N-Sn",
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"density_atomic": 0.055130165559627846,
"volume": 471.6111358649711,
"volume_molar": 10.92349478523977,
"formula_full": "Sn10 Ge4 N12",
"formula_reduced": "Sn5(GeN3)2",
"formula_anonymous": "A2B5C6",
"energy": -156.24252844,
"energy_per_atom": -6.009328016923077,
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"spacegroup": 15
},
{
"id": "mp-753752",
"created_at": "2022-09-04T14:47:22.218763Z",
"structure_string": "Li1 Mn2 P2 O8\n1.0\n2.588473 1.521375 -4.007752\n-2.588483 4.281644 0.210031\n5.188610 2.766259 4.226969\nLi Mn P O\n1 2 2 8\ndirect\n0.494423 0.494422 0.000001 Li\n0.955588 0.955585 0.999998 Mn\n0.536756 0.536782 0.500016 Mn\n0.487468 0.010590 0.244544 P\n0.010593 0.487464 0.755453 P\n0.572198 0.713445 0.232477 O\n0.647033 0.151251 0.077808 O\n0.135554 0.564286 0.569492 O\n0.187464 0.043922 0.209027 O\n0.043921 0.187464 0.790973 O\n0.564288 0.135559 0.430503 O\n0.151261 0.647024 0.922186 O\n0.713451 0.572206 0.767522 O\n",
"nsites": 13,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8083988993877034,
"density_atomic": 0.07167283500387826,
"volume": 181.37973751556726,
"volume_molar": 8.402263925619991,
"formula_full": "Li1 Mn2 P2 O8",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -102.97480406,
"energy_per_atom": -7.921138773846153,
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"updated_at": "2021-11-28T01:38:03.489000Z",
"spacegroup": 5
},
{
"id": "mp-1245778",
"created_at": "2022-09-04T14:47:20.227165Z",
"structure_string": "Mg9 Fe2 N8\n1.0\n8.278070 -0.088285 0.211323\n1.179089 4.170670 0.000000\n1.870266 -0.528742 6.731361\nMg Fe N\n9 2 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.084232 0.957884 0.786832 Mg\n0.915768 0.042116 0.213168 Mg\n0.659502 0.670249 0.430998 Mg\n0.340498 0.329751 0.569002 Mg\n0.818674 0.590663 0.955395 Mg\n0.181326 0.409337 0.044605 Mg\n0.665814 0.167093 0.741831 Mg\n0.334186 0.832907 0.258169 Mg\n0.421135 0.789432 0.802115 Fe\n0.578866 0.210568 0.197885 Fe\n0.216434 0.891782 0.014603 N\n0.783566 0.108218 0.985397 N\n0.357860 0.821070 0.579585 N\n0.642140 0.178930 0.420415 N\n0.660093 0.669954 0.739247 N\n0.339907 0.330046 0.260753 N\n0.072539 0.463730 0.749670 N\n0.927461 0.536270 0.250330 N\n",
"nsites": 19,
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"elements": [
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"chemical_system": "Fe-Mg-N",
"density": 3.176400170847612,
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"volume": 231.32148573996258,
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"formula_full": "Mg9 Fe2 N8",
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"formula_anonymous": "A2B8C9",
"energy": -110.11815366,
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"updated_at": "2021-11-28T01:38:03.468000Z",
"spacegroup": 12
},
{
"id": "mp-1080796",
"created_at": "2022-09-04T14:47:20.292529Z",
"structure_string": "Pu1 In7 Pt2\n1.0\n-2.265532 2.265532 11.376198\n2.265532 -2.265532 11.376198\n2.265532 2.265532 -11.376198\nPu In Pt\n1 7 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.000000 In\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.893481 0.393481 0.500000 In\n0.393481 0.893481 0.500000 In\n0.106519 0.606519 0.500000 In\n0.606519 0.106519 0.500000 In\n0.680660 0.680660 0.000000 Pt\n0.319340 0.319340 0.000000 Pt\n",
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"elements": [
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],
"chemical_system": "In-Pt-Pu",
"density": 10.223001716322779,
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"volume": 233.55949914567657,
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"formula_full": "Pu1 In7 Pt2",
"formula_reduced": "PuIn7Pt2",
"formula_anonymous": "AB2C7",
"energy": -46.5856706,
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"spacegroup": 139
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{
"id": "mp-1177236",
"created_at": "2022-09-04T14:47:20.293250Z",
"structure_string": "Li4 V3 Ni1 P4 O16\n1.0\n6.074634 0.000000 0.000000\n0.000000 4.756586 0.000000\n0.000000 0.016043 10.429279\nLi V Ni P O\n4 3 1 4 16\ndirect\n0.249240 0.000219 0.001987 Li\n0.750760 0.000219 0.001987 Li\n0.749403 0.499609 0.498841 Li\n0.250597 0.499609 0.498841 Li\n0.000000 0.484748 0.774906 V\n0.500000 0.517293 0.225359 V\n0.500000 0.983484 0.723580 V\n0.000000 0.016051 0.276327 Ni\n0.500000 0.081872 0.405859 P\n0.500000 0.413226 0.908251 P\n0.000000 0.588162 0.096353 P\n0.000000 0.915947 0.588685 P\n0.500000 0.209240 0.543282 O\n0.294662 0.214677 0.335282 O\n0.705338 0.214677 0.335282 O\n0.000000 0.238748 0.594727 O\n0.000000 0.264790 0.102921 O\n0.296645 0.276700 0.838063 O\n0.703355 0.276700 0.838063 O\n0.500000 0.291506 0.046023 O\n0.000000 0.705253 0.956855 O\n0.798312 0.729201 0.165758 O\n0.201688 0.729201 0.165758 O\n0.500000 0.736292 0.903959 O\n0.500000 0.759332 0.405211 O\n0.797220 0.777626 0.658977 O\n0.202780 0.777626 0.658977 O\n0.000000 0.797991 0.449888 O\n",
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"formula_full": "Li4 V3 Ni1 P4 O16",
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"spacegroup": 6
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{
"id": "mp-1187433",
"created_at": "2022-09-04T14:47:20.297201Z",
"structure_string": "Ti2 Mn1 Tc1\n1.0\n0.000000 3.058637 3.058637\n3.058637 0.000000 3.058637\n3.058637 3.058637 0.000000\nTi Mn Tc\n2 1 1\ndirect\n0.500001 0.500001 0.500001 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Tc\n",
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"volume": 57.22869058277456,
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"formula_full": "Ti2 Mn1 Tc1",
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"spacegroup": 225
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{
"id": "mp-559680",
"created_at": "2022-09-04T14:47:20.410473Z",
"structure_string": "Li4 V4 Ge8 O24\n1.0\n8.875543 0.000000 0.000000\n0.000000 5.473023 0.000000\n0.000000 2.433508 9.501706\nLi V Ge O\n4 4 8 24\ndirect\n0.515330 0.458736 0.756508 Li\n0.015330 0.041264 0.243492 Li\n0.484670 0.541264 0.243492 Li\n0.984670 0.958736 0.756508 Li\n0.344069 0.958676 0.751973 V\n0.844069 0.541324 0.248027 V\n0.655931 0.041324 0.248027 V\n0.155931 0.458676 0.751973 V\n0.659281 0.819149 0.948106 Ge\n0.159281 0.680851 0.051894 Ge\n0.340719 0.180851 0.051894 Ge\n0.840719 0.319149 0.948106 Ge\n0.657274 0.236657 0.544669 Ge\n0.157274 0.263343 0.455331 Ge\n0.342726 0.763343 0.455331 Ge\n0.842726 0.736657 0.544669 Ge\n0.479783 0.174001 0.617335 O\n0.979783 0.325999 0.382665 O\n0.520217 0.825999 0.382665 O\n0.020217 0.674001 0.617335 O\n0.667453 0.753231 0.135427 O\n0.167453 0.746769 0.864573 O\n0.332547 0.246769 0.864573 O\n0.832547 0.253231 0.135427 O\n0.165827 0.176460 0.641771 O\n0.665827 0.323540 0.358229 O\n0.834173 0.823540 0.358229 O\n0.334173 0.676460 0.641771 O\n0.497777 0.739756 0.868382 O\n0.997777 0.760244 0.131618 O\n0.502223 0.260244 0.131618 O\n0.002223 0.239756 0.868382 O\n0.709866 0.495492 0.616033 O\n0.209866 0.004508 0.383967 O\n0.290134 0.504508 0.383967 O\n0.790134 0.995492 0.616033 O\n0.810943 0.653312 0.888304 O\n0.310943 0.846688 0.111696 O\n0.189057 0.346688 0.111696 O\n0.689057 0.153312 0.888304 O\n",
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"formula_full": "Li4 V4 Ge8 O24",
"formula_reduced": "LiV(GeO3)2",
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"energy": -291.32940815,
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},
{
"id": "mp-1032624",
"created_at": "2022-09-04T14:47:20.418854Z",
"structure_string": "Mg6 Fe1 Cu1 O8\n1.0\n8.566950 0.000000 0.000000\n0.000000 4.271295 0.000000\n0.000000 0.000000 4.271295\nMg Fe Cu O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252295 0.000000 0.500000 Mg\n0.747705 0.000000 0.500000 Mg\n0.252295 0.500000 0.000000 Mg\n0.747705 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Cu\n0.243645 0.000000 0.000000 O\n0.756355 0.000000 0.000000 O\n0.250811 0.500000 0.500000 O\n0.749189 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"density_atomic": 0.1023704508154802,
"volume": 156.29510149212433,
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"formula_full": "Mg6 Fe1 Cu1 O8",
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