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{
"id": "mp-756937",
"created_at": "2022-09-04T14:42:37.473980Z",
"structure_string": "V4 Fe1 Ni1 O12\n1.0\n-1.490928 1.345340 5.561168\n6.826661 -0.005795 -0.083113\n-0.732832 6.801892 0.086405\nV Fe Ni O\n4 1 1 12\ndirect\n0.752406 0.205610 0.615175 V\n0.747946 0.615124 0.205698 V\n0.257096 0.387786 0.792138 V\n0.242972 0.792293 0.387568 V\n0.749345 0.086120 0.086318 Fe\n0.250280 0.914532 0.914267 Ni\n0.628994 0.038470 0.808932 O\n0.869984 0.809733 0.038990 O\n0.769669 0.085193 0.386659 O\n0.730910 0.385822 0.085526 O\n0.148064 0.195690 0.960290 O\n0.352442 0.960782 0.195841 O\n0.554047 0.372042 0.646608 O\n0.946035 0.646709 0.371446 O\n0.050498 0.346675 0.631239 O\n0.450127 0.630904 0.346586 O\n0.274293 0.619053 0.908082 O\n0.224894 0.907464 0.618638 O\n",
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"spacegroup": 5
},
{
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"structure_string": "Fe4 H4 O8\n1.0\n3.083707 0.000000 0.000000\n0.000000 4.606278 0.000000\n0.000000 0.000000 10.152653\nFe H O\n4 4 8\ndirect\n0.250000 0.522235 0.626404 Fe\n0.250000 0.977765 0.126404 Fe\n0.750000 0.477765 0.373596 Fe\n0.750000 0.022235 0.873596 Fe\n0.250000 0.021791 0.373901 H\n0.250000 0.478209 0.873901 H\n0.750000 0.978209 0.626099 H\n0.750000 0.521791 0.126099 H\n0.250000 0.192058 0.308397 O\n0.250000 0.307942 0.808397 O\n0.750000 0.807942 0.691603 O\n0.750000 0.692058 0.191603 O\n0.250000 0.707529 0.441611 O\n0.250000 0.792471 0.941611 O\n0.750000 0.292471 0.558389 O\n0.750000 0.207529 0.058389 O\n",
"nsites": 16,
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"elements": [
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"H",
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],
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"density": 4.092344923460945,
"density_atomic": 0.11094741499072461,
"volume": 144.21246318661528,
"volume_molar": 5.427923454100721,
"formula_full": "Fe4 H4 O8",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -110.9514531,
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"updated_at": "2021-11-28T01:36:02.629000Z",
"spacegroup": 62
},
{
"id": "mp-979258",
"created_at": "2022-09-04T14:42:37.647228Z",
"structure_string": "Tm2 Cd1 Hg1\n1.0\n0.000000 3.692220 3.692220\n3.692220 0.000000 3.692220\n3.692220 3.692220 0.000000\nTm Cd Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"Cd",
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],
"chemical_system": "Cd-Hg-Tm",
"density": 10.736191710783626,
"density_atomic": 0.039734457170243175,
"volume": 100.66829358865807,
"volume_molar": 15.15596585149761,
"formula_full": "Tm2 Cd1 Hg1",
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"formula_anonymous": "ABC2",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:09.522000Z",
"spacegroup": 225
},
{
"id": "mp-1078473",
"created_at": "2022-09-04T14:42:37.471013Z",
"structure_string": "Mn4 C4 O12\n1.0\n0.003561 -4.835328 0.556920\n-0.728594 0.654338 6.122156\n-7.597946 0.124026 1.260372\nMn C O\n4 4 12\ndirect\n0.313261 0.249808 0.504062 Mn\n0.686721 0.750197 0.995940 Mn\n0.313339 0.249894 0.004022 Mn\n0.686688 0.750128 0.495955 Mn\n0.812147 0.249878 0.250538 C\n0.812151 0.249875 0.750535 C\n0.187855 0.750123 0.249466 C\n0.187849 0.750121 0.749466 C\n0.079058 0.248839 0.254124 O\n0.079116 0.248836 0.754125 O\n0.920940 0.751159 0.245876 O\n0.920881 0.751144 0.745878 O\n0.673933 0.115951 0.379834 O\n0.673922 0.115952 0.879866 O\n0.326064 0.884050 0.120170 O\n0.326075 0.884045 0.620135 O\n0.319382 0.615610 0.383124 O\n0.319407 0.615622 0.883164 O\n0.680616 0.384390 0.116881 O\n0.680596 0.384378 0.616841 O\n",
"nsites": 20,
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"elements": [
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"C",
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],
"chemical_system": "C-Mn-O",
"density": 3.420715449318076,
"density_atomic": 0.08960668742792176,
"volume": 223.19762703076924,
"volume_molar": 6.720637636386367,
"formula_full": "Mn4 C4 O12",
"formula_reduced": "MnCO3",
"formula_anonymous": "ABC3",
"energy": -172.6012292,
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"updated_at": "2021-11-28T01:36:02.939000Z",
"spacegroup": 2
},
{
"id": "mp-775904",
"created_at": "2022-09-04T14:42:37.472023Z",
"structure_string": "Li1 V4 O5 F7\n1.0\n5.160630 0.000000 0.000000\n-0.298550 5.404036 0.000000\n-0.003916 -0.393439 7.507661\nLi V O F\n1 4 5 7\ndirect\n0.515487 0.073869 0.191395 Li\n0.985417 0.970214 0.494074 V\n0.497763 0.520262 0.021839 V\n0.470138 0.481897 0.503114 V\n0.008163 0.005988 0.988826 V\n0.791736 0.709338 0.462124 O\n0.715173 0.818773 0.047203 O\n0.421403 0.503575 0.246595 O\n0.285784 0.208303 0.970072 O\n0.211216 0.282925 0.536707 O\n0.889401 0.023599 0.742401 F\n0.794144 0.303166 0.058119 F\n0.699016 0.192791 0.426793 F\n0.590273 0.497680 0.753969 F\n0.296046 0.793305 0.556269 F\n0.203022 0.703790 0.942373 F\n0.134251 0.984226 0.250843 F\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.3602732431351767,
"density_atomic": 0.08119388287675014,
"volume": 209.37537900244882,
"volume_molar": 7.416988259006442,
"formula_full": "Li1 V4 O5 F7",
"formula_reduced": "LiV4O5F7",
"formula_anonymous": "AB4C5D7",
"energy": -123.51994115,
"energy_per_atom": -7.26587889117647,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:06.771000Z",
"spacegroup": 1
},
{
"id": "mp-10532",
"created_at": "2022-09-04T14:42:37.494327Z",
"structure_string": "Yb4 Al2 Si4\n1.0\n6.823029 0.000000 0.000000\n0.000000 6.823029 0.000000\n0.000000 0.000000 4.586874\nYb Al Si\n4 2 4\ndirect\n0.325328 0.825328 0.500000 Yb\n0.825328 0.674672 0.500000 Yb\n0.174672 0.325328 0.500000 Yb\n0.674672 0.174672 0.500000 Yb\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.623794 0.876206 0.000000 Si\n0.876206 0.376206 0.000000 Si\n0.376206 0.123794 0.000000 Si\n0.123794 0.623794 0.000000 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Yb",
"Al",
"Si"
],
"chemical_system": "Al-Si-Yb",
"density": 6.6757564693564735,
"density_atomic": 0.04683049575291259,
"volume": 213.53606958939906,
"volume_molar": 12.859442684045165,
"formula_full": "Yb4 Al2 Si4",
"formula_reduced": "Yb2AlSi2",
"formula_anonymous": "AB2C2",
"energy": -39.4441677,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:08.658000Z",
"spacegroup": 127
},
{
"id": "mp-6080",
"created_at": "2022-09-04T14:42:37.510036Z",
"structure_string": "Ba2 Nd4 Co2 S10\n1.0\n-3.938815 3.938815 6.754286\n3.938815 -3.938815 6.754286\n3.938815 3.938815 -6.754286\nBa Nd Co S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.336960 0.163040 0.500000 Nd\n0.163040 0.663040 0.826079 Nd\n0.836960 0.336960 0.173921 Nd\n0.663040 0.836960 0.500000 Nd\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.490008 0.990008 0.209136 S\n0.219128 0.719128 0.209136 S\n0.509992 0.009992 0.790864 S\n0.009992 0.219128 0.500000 S\n0.719128 0.509992 0.500000 S\n0.990008 0.780872 0.500000 S\n0.280872 0.490008 0.500000 S\n0.780872 0.280872 0.790864 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Nd",
"Co",
"S"
],
"chemical_system": "Ba-Co-Nd-S",
"density": 5.111104872090923,
"density_atomic": 0.04294394137134568,
"volume": 419.1510938493058,
"volume_molar": 14.023260482602721,
"formula_full": "Ba2 Nd4 Co2 S10",
"formula_reduced": "BaNd2CoS5",
"formula_anonymous": "ABC2D5",
"energy": -113.34915382,
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"updated_at": "2021-11-28T01:36:15.837000Z",
"spacegroup": 140
},
{
"id": "mp-1518927",
"created_at": "2022-09-04T14:42:37.546193Z",
"structure_string": "Ba2 Sr2 Ce2 Bi2 O12\n1.0\n6.144148 -0.010764 -0.013933\n-0.005844 6.279155 0.013513\n-0.012996 0.025519 8.776325\nBa Sr Ce Bi O\n2 2 2 2 12\ndirect\n0.992700 0.035916 0.252750 Ba\n0.007300 0.964084 0.747250 Ba\n0.515106 0.542148 0.253175 Sr\n0.484894 0.457852 0.746825 Sr\n0.500000 -0.000000 0.000000 Ce\n-0.000000 0.500000 0.500000 Ce\n-0.000000 0.500000 0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.207321 0.223948 0.959745 O\n0.292126 0.692388 0.554264 O\n0.792679 0.776052 0.040255 O\n0.707874 0.307612 0.445736 O\n0.280390 0.701052 0.944962 O\n0.198550 0.216474 0.542310 O\n0.719610 0.298948 0.055038 O\n0.801450 0.783526 0.457690 O\n0.427224 0.951813 0.236944 O\n0.099897 0.487901 0.236337 O\n0.572776 0.048187 0.763056 O\n0.900103 0.512099 0.763663 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.572173242958403,
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"formula_full": "Ba2 Sr2 Ce2 Bi2 O12",
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{
"id": "mp-652856",
"created_at": "2022-09-04T14:42:37.599621Z",
"structure_string": "Tl32 Zn16 C64 N64\n1.0\n0.000000 12.593985 12.593985\n12.593985 0.000000 12.593985\n12.593985 12.593985 0.000000\nTl Zn C N\n32 16 64 64\ndirect\n0.938433 0.184700 0.938433 Tl\n0.433619 0.977025 0.687774 Tl\n0.187774 0.477025 0.933619 Tl\n0.184700 0.938433 0.938433 Tl\n0.938433 0.938433 0.938433 Tl\n0.687774 0.433619 0.977025 Tl\n0.438433 0.438433 0.684700 Tl\n0.684700 0.438433 0.438433 Tl\n0.901581 0.977025 0.433619 Tl\n0.977025 0.433619 0.901581 Tl\n0.401581 0.477025 0.187774 Tl\n0.933619 0.401581 0.187774 Tl\n0.977025 0.901581 0.687774 Tl\n0.477025 0.401581 0.933619 Tl\n0.901581 0.687774 0.977025 Tl\n0.438433 0.684700 0.438433 Tl\n0.438433 0.438433 0.438433 Tl\n0.187774 0.933619 0.401581 Tl\n0.901581 0.433619 0.687774 Tl\n0.401581 0.187774 0.933619 Tl\n0.433619 0.687774 0.901581 Tl\n0.477025 0.187774 0.401581 Tl\n0.933619 0.477025 0.401581 Tl\n0.401581 0.933619 0.477025 Tl\n0.687774 0.977025 0.901581 Tl\n0.938433 0.938433 0.184700 Tl\n0.187774 0.401581 0.477025 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}