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{
"id": "mp-758325",
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"structure_string": "Li8 Cu4 Si4 O16\n1.0\n5.033378 0.000000 0.000000\n0.000000 6.349562 0.000000\n0.000000 0.499798 10.710161\nLi Cu Si O\n8 4 4 16\ndirect\n0.319911 0.006292 0.587251 Li\n0.180089 0.006292 0.087251 Li\n0.317975 0.760773 0.833180 Li\n0.182025 0.760773 0.333180 Li\n0.817975 0.239227 0.666820 Li\n0.682025 0.239227 0.166820 Li\n0.819911 0.993708 0.912749 Li\n0.680089 0.993708 0.412749 Li\n0.278170 0.510484 0.584783 Cu\n0.221830 0.510484 0.084783 Cu\n0.778170 0.489516 0.915217 Cu\n0.721830 0.489516 0.415217 Cu\n0.818245 0.759863 0.665622 Si\n0.681755 0.759863 0.165622 Si\n0.318245 0.240137 0.834378 Si\n0.181755 0.240137 0.334378 Si\n0.714884 0.976056 0.595128 O\n0.785116 0.976056 0.095128 O\n0.708494 0.747140 0.811555 O\n0.148812 0.749047 0.667748 O\n0.791506 0.747140 0.311555 O\n0.351188 0.749047 0.167748 O\n0.710081 0.549869 0.591385 O\n0.789919 0.549869 0.091385 O\n0.210081 0.450131 0.908615 O\n0.289919 0.450131 0.408615 O\n0.648812 0.250953 0.832252 O\n0.208494 0.252860 0.688445 O\n0.851188 0.250953 0.332252 O\n0.291506 0.252860 0.188445 O\n0.214884 0.023944 0.904872 O\n0.285116 0.023944 0.404872 O\n",
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},
{
"id": "mp-1174205",
"created_at": "2022-09-04T14:39:05.686975Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n3.086110 0.000000 0.000000\n0.234798 5.118384 0.000000\n0.945670 2.217023 9.723046\nLi Mn Co O\n4 3 1 8\ndirect\n0.007439 0.251843 0.251131 Li\n0.500000 0.000000 0.500000 Li\n0.992561 0.748157 0.748869 Li\n0.500000 0.500000 0.000000 Li\n0.484916 0.749761 0.247127 Mn\n0.000000 0.500000 0.500000 Mn\n0.515084 0.250239 0.752873 Mn\n0.000000 0.000000 0.000000 Co\n0.467363 0.100450 0.121027 O\n0.024057 0.855130 0.375587 O\n0.533894 0.605224 0.627833 O\n0.042113 0.356108 0.878496 O\n0.466106 0.394776 0.372167 O\n0.975943 0.144870 0.624413 O\n0.532637 0.899550 0.878973 O\n0.957887 0.643892 0.121504 O\n",
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],
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"density": 4.103191090987991,
"density_atomic": 0.10417736663934356,
"volume": 153.58422386880963,
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"formula_full": "Li4 Mn3 Co1 O8",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
"energy": -114.01896772,
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"updated_at": "2021-11-28T01:34:33.111000Z",
"spacegroup": 2
},
{
"id": "mp-1193601",
"created_at": "2022-09-04T14:39:05.688352Z",
"structure_string": "Ba2 Br4 O22\n1.0\n3.535533 -6.123722 0.000000\n3.535533 6.123722 0.000000\n0.000000 0.000000 11.986108\nBa Br O\n2 4 22\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.531862 Br\n0.333333 0.666667 0.031862 Br\n0.333333 0.666667 0.468138 Br\n0.666667 0.333333 0.968138 Br\n0.666667 0.333333 0.395719 O\n0.333333 0.666667 0.895719 O\n0.333333 0.666667 0.604281 O\n0.666667 0.333333 0.104281 O\n0.736787 0.577838 0.582360 O\n0.422162 0.158948 0.582360 O\n0.841052 0.263213 0.582360 O\n0.263213 0.422162 0.082360 O\n0.577838 0.841052 0.082360 O\n0.158948 0.736787 0.082360 O\n0.263213 0.422162 0.417640 O\n0.577838 0.841052 0.417640 O\n0.158948 0.736787 0.417640 O\n0.736787 0.577838 0.917640 O\n0.422162 0.158948 0.917640 O\n0.841052 0.263213 0.917640 O\n0.049816 0.914019 0.750000 O\n0.085981 0.135797 0.750000 O\n0.864203 0.950184 0.750000 O\n0.950184 0.085981 0.250000 O\n0.914019 0.864203 0.250000 O\n0.135797 0.049816 0.250000 O\n",
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"formula_full": "Ba2 Br4 O22",
"formula_reduced": "BaBr2O11",
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"energy": -120.66226569,
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"updated_at": "2021-11-28T01:34:25.012000Z",
"spacegroup": 176
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{
"id": "mp-1035986",
"created_at": "2022-09-04T14:39:05.688388Z",
"structure_string": "Y1 Mg14 Zn1 O16\n1.0\n8.716976 0.000000 0.000000\n0.000000 8.716976 0.000000\n0.000000 0.000000 4.350721\nY Mg Zn O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.264133 0.000000 0.500000 Mg\n0.735867 0.000000 0.500000 Mg\n0.252910 0.500000 0.500000 Mg\n0.747090 0.500000 0.500000 Mg\n0.000000 0.264133 0.500000 Mg\n0.500000 0.252910 0.500000 Mg\n0.000000 0.735867 0.500000 Mg\n0.500000 0.747090 0.500000 Mg\n0.259090 0.259090 0.000000 Mg\n0.740910 0.259090 0.000000 Mg\n0.259090 0.740910 0.000000 Mg\n0.740910 0.740910 0.000000 Mg\n0.500000 0.500000 0.000000 Zn\n0.000000 0.257299 0.000000 O\n0.500000 0.236664 0.000000 O\n0.000000 0.742701 0.000000 O\n0.500000 0.763336 0.000000 O\n0.247365 0.247365 0.500000 O\n0.752635 0.247365 0.500000 O\n0.247365 0.752635 0.500000 O\n0.752635 0.752635 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.257299 0.000000 0.000000 O\n0.742701 0.000000 0.000000 O\n0.236664 0.500000 0.000000 O\n0.763336 0.500000 0.000000 O\n",
"nsites": 32,
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"elements": [
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"Zn",
"O"
],
"chemical_system": "Mg-O-Y-Zn",
"density": 3.7700785811227124,
"density_atomic": 0.09679591816917726,
"volume": 330.59245271139713,
"volume_molar": 6.22148213881774,
"formula_full": "Y1 Mg14 Zn1 O16",
"formula_reduced": "YMg14ZnO16",
"formula_anonymous": "ABC14D16",
"energy": -202.43682533,
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"updated_at": "2021-11-28T01:34:40.565000Z",
"spacegroup": 123
},
{
"id": "mp-568694",
"created_at": "2022-09-04T14:39:05.689742Z",
"structure_string": "Na6 U3 Br18\n1.0\n6.357030 -11.010699 0.000000\n6.357030 11.010699 0.000000\n0.000000 0.000000 6.684005\nNa U Br\n6 3 18\ndirect\n0.000000 0.338565 0.000000 Na\n0.661435 0.661435 0.000000 Na\n0.338565 0.000000 0.000000 Na\n0.000000 0.661435 0.000000 Na\n0.338565 0.338565 0.000000 Na\n0.661435 0.000000 0.000000 Na\n0.333333 0.666667 0.492475 U\n0.666667 0.333333 0.507525 U\n0.000000 0.000000 0.000000 U\n0.437315 0.562685 0.249302 Br\n0.770971 0.229029 0.270409 Br\n0.229029 0.770971 0.729591 Br\n0.770971 0.541942 0.270409 Br\n0.210282 0.105141 0.765722 Br\n0.458058 0.229029 0.270409 Br\n0.541942 0.770971 0.729591 Br\n0.894859 0.789718 0.765722 Br\n0.562685 0.437315 0.750698 Br\n0.562685 0.125371 0.750698 Br\n0.874629 0.437315 0.750698 Br\n0.125371 0.562685 0.249302 Br\n0.437315 0.874629 0.249302 Br\n0.229029 0.458058 0.729591 Br\n0.105141 0.210282 0.234278 Br\n0.105141 0.894859 0.234278 Br\n0.789718 0.894859 0.234278 Br\n0.894859 0.105141 0.765722 Br\n",
"nsites": 27,
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],
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"density": 4.064480591252669,
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"formula_full": "Na6 U3 Br18",
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"formula_anonymous": "AB2C6",
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{
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{
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"structure_string": "Mn6 Cr2 O16\n1.0\n2.884032 -4.995290 0.000000\n2.884032 4.995290 0.000000\n0.000000 0.000000 8.899738\nMn Cr O\n6 2 16\ndirect\n0.167912 0.832088 0.210896 Mn\n0.167912 0.335823 0.210896 Mn\n0.664177 0.832088 0.210896 Mn\n0.335823 0.167912 0.710896 Mn\n0.832088 0.664177 0.710896 Mn\n0.832088 0.167912 0.710896 Mn\n0.333333 0.666667 0.490508 Cr\n0.666667 0.333333 0.990508 Cr\n0.168237 0.831763 0.600679 O\n0.041500 0.520750 0.338420 O\n0.333333 0.666667 0.100302 O\n0.000000 0.000000 0.317186 O\n0.000000 0.000000 0.817186 O\n0.168237 0.336474 0.600679 O\n0.479250 0.958500 0.338420 O\n0.479250 0.520750 0.338420 O\n0.336474 0.168237 0.100679 O\n0.663526 0.831763 0.600679 O\n0.520750 0.479250 0.838420 O\n0.520750 0.041500 0.838420 O\n0.666667 0.333333 0.600302 O\n0.831763 0.663526 0.100679 O\n0.958500 0.479250 0.838420 O\n0.831763 0.168237 0.100679 O\n",
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{
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"structure_string": "Mg6 Si1 B1 O8\n1.0\n8.891661 0.000000 0.000000\n-0.000000 4.195364 0.000000\n0.000000 0.000000 4.195364\nMg Si B O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.266491 0.000000 0.500000 Mg\n0.733509 -0.000000 0.500000 Mg\n0.266491 0.500000 -0.000000 Mg\n0.733509 0.500000 0.000000 Mg\n-0.000000 -0.000000 0.000000 Si\n0.500000 -0.000000 0.000000 B\n0.193384 0.000000 0.000000 O\n0.806616 -0.000000 -0.000000 O\n0.251960 0.500000 0.500000 O\n0.748040 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Zr1 Al1 W4\n1.0\n0.000000 3.780628 3.780628\n3.780628 0.000000 3.780628\n3.780628 3.780628 0.000000\nZr Al W\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Al\n0.624499 0.624499 0.126504 W\n0.624499 0.126504 0.624499 W\n0.126504 0.624499 0.624499 W\n0.624499 0.624499 0.624499 W\n",
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"structure_string": "Cs8 K32 Ga8 O32\n1.0\n6.778276 0.000000 0.000000\n0.000000 11.745136 0.000000\n0.000000 0.000000 21.157045\nCs K Ga O\n8 32 8 32\ndirect\n0.421964 0.154660 0.498141 Cs\n0.921964 0.845340 0.001859 Cs\n0.078036 0.654660 0.501859 Cs\n0.578036 0.345340 0.998141 Cs\n0.578036 0.845340 0.501859 Cs\n0.078036 0.154660 0.998141 Cs\n0.921964 0.345340 0.498141 Cs\n0.421964 0.654660 0.001859 Cs\n0.586935 0.923474 0.251991 K\n0.086935 0.076526 0.248009 K\n0.913065 0.423474 0.748009 K\n0.413065 0.576526 0.751991 K\n0.413065 0.076526 0.748009 K\n0.913065 0.923474 0.751991 K\n0.086935 0.576526 0.251991 K\n0.586935 0.423474 0.248009 K\n0.407627 0.942068 0.067332 K\n0.592373 0.557932 0.567332 K\n0.092373 0.442068 0.932668 K\n0.092373 0.942068 0.567332 K\n0.592373 0.057932 0.932668 K\n0.407627 0.442068 0.432668 K\n0.907627 0.557932 0.067332 K\n0.088142 0.325560 0.322411 K\n0.588142 0.674440 0.177589 K\n0.411858 0.825560 0.677589 K\n0.911858 0.674440 0.677589 K\n0.411858 0.325560 0.822411 K\n0.588142 0.174440 0.322411 K\n0.088142 0.825560 0.177589 K\n0.410180 0.702765 0.360220 K\n0.910180 0.297235 0.139780 K\n0.089820 0.202765 0.639780 K\n0.589820 0.797235 0.860220 K\n0.589820 0.297235 0.639780 K\n0.089820 0.702765 0.860220 K\n0.910180 0.797235 0.360220 K\n0.410180 0.202765 0.139780 K\n0.907627 0.057932 0.432668 K\n0.911858 0.174440 0.822411 K\n0.803922 0.533932 0.371619 Ga\n0.303922 0.466068 0.128381 Ga\n0.696078 0.033932 0.628381 Ga\n0.196078 0.966068 0.871619 Ga\n0.196078 0.466068 0.628381 Ga\n0.696078 0.533932 0.871619 Ga\n0.303922 0.966068 0.371619 Ga\n0.803922 0.033932 0.128381 Ga\n0.276421 0.882699 0.797185 O\n0.776421 0.117301 0.702815 O\n0.223579 0.382699 0.202815 O\n0.723579 0.617301 0.297185 O\n0.723579 0.117301 0.202815 O\n0.223579 0.882699 0.297185 O\n0.776421 0.617301 0.797185 O\n0.276421 0.382699 0.702815 O\n0.315524 0.395688 0.556274 O\n0.815524 0.604312 0.943726 O\n0.815524 0.104312 0.556274 O\n0.315524 0.895688 0.943726 O\n0.684476 0.604312 0.443726 O\n0.184476 0.395688 0.056274 O\n0.085550 0.537829 0.378761 O\n0.585550 0.462171 0.121239 O\n0.414450 0.037829 0.621239 O\n0.914450 0.962171 0.878761 O\n0.914450 0.462171 0.621239 O\n0.414450 0.537829 0.878761 O\n0.184476 0.895688 0.443726 O\n0.585550 0.962171 0.378761 O\n0.085550 0.037829 0.121239 O\n0.721337 0.377939 0.364082 O\n0.221337 0.622061 0.135918 O\n0.778663 0.877939 0.635918 O\n0.278663 0.122061 0.864082 O\n0.278663 0.622061 0.635918 O\n0.778663 0.377939 0.864082 O\n0.221337 0.122061 0.364082 O\n0.721337 0.877939 0.135918 O\n0.684476 0.104312 0.056274 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cs",
"K",
"Ga",
"O"
],
"chemical_system": "Cs-Ga-K-O",
"density": 3.336313931708577,
"density_atomic": 0.04749607029230662,
"volume": 1684.3498737401512,
"volume_molar": 12.679240035939273,
"formula_full": "Cs8 K32 Ga8 O32",
"formula_reduced": "CsK4GaO4",
"formula_anonymous": "ABC4D4",
"energy": -362.38699129,
"energy_per_atom": -4.5298373911250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.40299129,
"band_gap": 2.2621,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0421005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.600000Z",
"spacegroup": 61
},
{
"id": "mp-1191296",
"created_at": "2022-09-04T14:39:05.704318Z",
"structure_string": "Zn5 N2 O16\n1.0\n3.072580 9.591436 0.000000\n-3.072580 9.591436 0.000000\n0.000000 0.388594 5.323611\nZn N O\n5 2 16\ndirect\n0.500000 0.500000 0.000000 Zn\n0.756950 0.243050 0.500000 Zn\n0.243050 0.756950 0.500000 Zn\n0.093723 0.093723 0.983095 Zn\n0.906277 0.906277 0.016905 Zn\n0.722018 0.722018 0.499184 N\n0.277982 0.277982 0.500816 N\n0.803627 0.304967 0.821691 O\n0.304967 0.803627 0.821691 O\n0.196373 0.695033 0.178309 O\n0.695033 0.196373 0.178309 O\n0.944209 0.944209 0.665952 O\n0.055791 0.055791 0.334048 O\n0.451690 0.451690 0.677364 O\n0.548310 0.548310 0.322636 O\n0.787672 0.787672 0.500803 O\n0.212328 0.212328 0.499197 O\n0.684103 0.684103 0.700188 O\n0.315897 0.315897 0.299812 O\n0.305843 0.305843 0.707453 O\n0.694157 0.694157 0.292547 O\n0.808617 0.808617 0.995332 O\n0.191383 0.191383 0.004668 O\n",
"nsites": 23,
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"elements": [
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"N",
"O"
],
"chemical_system": "N-O-Zn",
"density": 3.233715817809638,
"density_atomic": 0.0733001214152801,
"volume": 313.7784707025797,
"volume_molar": 8.215730947949874,
"formula_full": "Zn5 N2 O16",
"formula_reduced": "Zn5(NO8)2",
"formula_anonymous": "A2B5C16",
"energy": -116.10374553,
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"updated_at": "2021-11-28T01:34:33.390000Z",
"spacegroup": 12
},
{
"id": "mp-1210738",
"created_at": "2022-09-04T14:39:05.708317Z",
"structure_string": "Mn6 Zn2 O14\n1.0\n6.409361 -3.886455 0.000000\n6.409361 3.886455 0.000000\n4.052724 0.000000 6.305543\nMn Zn O\n6 2 14\ndirect\n0.857453 0.718650 0.428277 Mn\n0.142547 0.281350 0.571723 Mn\n0.718650 0.428277 0.857453 Mn\n0.281350 0.571723 0.142547 Mn\n0.428277 0.857453 0.718650 Mn\n0.571723 0.142547 0.281350 Mn\n0.919570 0.919570 0.919570 Zn\n0.080430 0.080430 0.080430 Zn\n0.852134 0.423532 0.569619 O\n0.147866 0.576468 0.430381 O\n0.004295 0.328435 0.849975 O\n0.995705 0.671565 0.150025 O\n0.671565 0.150025 0.995705 O\n0.328435 0.849975 0.004295 O\n0.423532 0.569619 0.852134 O\n0.576468 0.430381 0.147866 O\n0.150025 0.995705 0.671565 O\n0.849975 0.004295 0.328435 O\n0.569619 0.852134 0.423532 O\n0.430381 0.147866 0.576468 O\n0.721490 0.721490 0.721490 O\n0.278510 0.278510 0.278510 O\n",
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"volume": 314.13828198397783,
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"formula_full": "Mn6 Zn2 O14",
"formula_reduced": "Mn3ZnO7",
"formula_anonymous": "AB3C7",
"energy": -165.22473662000002,
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"updated_at": "2021-11-28T01:34:42.710000Z",
"spacegroup": 148
}
]
}