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{
"id": "mp-728458",
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"structure_string": "Ca8 As8 O40\n1.0\n6.656540 0.000000 0.000000\n0.000000 8.627903 0.000000\n0.000000 0.000000 13.906778\nCa As O\n8 8 40\ndirect\n0.862304 0.188195 0.444725 Ca\n0.637696 0.311805 0.944725 Ca\n0.362304 0.311805 0.555275 Ca\n0.137696 0.188195 0.055275 Ca\n0.137696 0.811805 0.555275 Ca\n0.362304 0.688195 0.055275 Ca\n0.637696 0.688195 0.444725 Ca\n0.862304 0.811805 0.944725 Ca\n0.360093 0.053805 0.382567 As\n0.139907 0.446195 0.882567 As\n0.860093 0.446195 0.617433 As\n0.639907 0.053805 0.117433 As\n0.639907 0.946195 0.617433 As\n0.860093 0.553805 0.117433 As\n0.139907 0.553805 0.382567 As\n0.360093 0.946195 0.882567 As\n0.223663 0.114298 0.269310 O\n0.276337 0.385702 0.769310 O\n0.723663 0.385702 0.730690 O\n0.776337 0.114298 0.230690 O\n0.776337 0.885702 0.730690 O\n0.723663 0.614298 0.230690 O\n0.276337 0.614298 0.269310 O\n0.223663 0.885702 0.769310 O\n0.514524 0.206397 0.406003 O\n0.985476 0.293603 0.906003 O\n0.014524 0.293603 0.593997 O\n0.485476 0.206397 0.093997 O\n0.485476 0.793603 0.593997 O\n0.014524 0.706397 0.093997 O\n0.985476 0.706397 0.406003 O\n0.514524 0.793603 0.906003 O\n0.465438 0.879292 0.368417 O\n0.034562 0.620708 0.868417 O\n0.965438 0.620708 0.631583 O\n0.534562 0.879292 0.131583 O\n0.534562 0.120708 0.631583 O\n0.965438 0.379292 0.131583 O\n0.034562 0.379292 0.368417 O\n0.465438 0.120708 0.868417 O\n0.179441 0.058214 0.470844 O\n0.320559 0.441786 0.970844 O\n0.679441 0.441786 0.529156 O\n0.820559 0.058214 0.029156 O\n0.820559 0.941786 0.529156 O\n0.679441 0.558214 0.029156 O\n0.320559 0.558214 0.470844 O\n0.179441 0.941786 0.970844 O\n0.898786 0.990915 0.270980 O\n0.601214 0.509085 0.770980 O\n0.398786 0.509085 0.729020 O\n0.101214 0.990915 0.229020 O\n0.101214 0.009085 0.729020 O\n0.398786 0.490915 0.229020 O\n0.601214 0.490915 0.270980 O\n0.898786 0.009085 0.770980 O\n",
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"formula_full": "Ca8 As8 O40",
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"energy": -332.72010731,
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"spacegroup": 60
},
{
"id": "mp-1099287",
"created_at": "2022-09-04T14:40:27.138668Z",
"structure_string": "Mg6 Fe1 C1\n1.0\n4.690281 -5.043435 0.000000\n4.690281 5.043435 0.000000\n0.000000 0.000000 3.169971\nMg Fe C\n6 1 1\ndirect\n0.947561 0.710794 0.500000 Mg\n0.289206 0.052439 0.500000 Mg\n0.846155 0.153845 0.500000 Mg\n0.602247 0.857134 0.000000 Mg\n0.142866 0.397753 0.000000 Mg\n0.591779 0.408221 0.000000 Mg\n0.331563 0.668437 0.500000 Fe\n0.248623 0.751377 0.000000 C\n",
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"elements": [
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"density": 2.365995868465998,
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"volume": 149.97213543480325,
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"formula_full": "Mg6 Fe1 C1",
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"formula_anonymous": "ABC6",
"energy": -25.94872327,
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"updated_at": "2021-11-28T01:35:04.710000Z",
"spacegroup": 38
},
{
"id": "mp-3804",
"created_at": "2022-09-04T14:40:27.139579Z",
"structure_string": "Sr1 P2 Ru2\n1.0\n-2.033276 2.033276 5.639056\n2.033276 -2.033276 5.639056\n2.033276 2.033276 -5.639056\nSr P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.648844 0.648844 0.000000 P\n0.351156 0.351156 0.000000 P\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
"nsites": 5,
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"elements": [
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"formula_full": "Sr1 P2 Ru2",
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"spacegroup": 139
},
{
"id": "mp-1097794",
"created_at": "2022-09-04T14:40:27.144460Z",
"structure_string": "Ti2 H2 O3\n1.0\n1.557418 -2.697527 0.000000\n1.557418 2.697527 0.000000\n0.000000 0.000000 8.670109\nTi H O\n2 2 3\ndirect\n0.333333 0.666667 0.125074 Ti\n0.666667 0.333333 0.874926 Ti\n0.666667 0.333333 0.374664 H\n0.333333 0.666667 0.625336 H\n0.666667 0.333333 0.260463 O\n0.333333 0.666667 0.739537 O\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "H-O-Ti",
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"volume": 72.84932686226819,
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"formula_full": "Ti2 H2 O3",
"formula_reduced": "Ti2H2O3",
"formula_anonymous": "A2B2C3",
"energy": -51.61642508,
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"total_magnetization": 9.56e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.941000Z",
"spacegroup": 164
},
{
"id": "mp-27234",
"created_at": "2022-09-04T14:40:27.147417Z",
"structure_string": "Cu2 I4 O12\n1.0\n5.274564 0.000000 0.000000\n0.000000 5.648946 0.000000\n0.000000 1.185123 9.252819\nCu I O\n2 4 12\ndirect\n0.599328 0.219390 0.253954 Cu\n0.099328 0.780610 0.746046 Cu\n0.499122 0.733477 0.065537 I\n0.999122 0.266523 0.934463 I\n0.008108 0.741555 0.402193 I\n0.508108 0.258445 0.597807 I\n0.342213 0.544181 0.582077 O\n0.842213 0.455819 0.417923 O\n0.402312 0.134204 0.432967 O\n0.902312 0.865796 0.567033 O\n0.281260 0.088680 0.727660 O\n0.781260 0.911320 0.272340 O\n0.793189 0.358144 0.081562 O\n0.293189 0.641856 0.918438 O\n0.875797 0.498272 0.791661 O\n0.375797 0.501728 0.208339 O\n0.808090 0.020192 0.884106 O\n0.308090 0.979808 0.115894 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cu-I-O",
"density": 4.979324004590755,
"density_atomic": 0.06528966629233499,
"volume": 275.69447084328567,
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"formula_full": "Cu2 I4 O12",
"formula_reduced": "Cu(IO3)2",
"formula_anonymous": "AB2C6",
"energy": -88.54050477,
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"updated_at": "2021-11-28T01:34:47.041000Z",
"spacegroup": 4
},
{
"id": "mp-1046744",
"created_at": "2022-09-04T14:40:27.510024Z",
"structure_string": "Mg4 Nb4 Co2 O16\n1.0\n3.018535 9.570348 0.000000\n-3.018535 9.570348 0.000000\n0.000000 0.007060 5.201256\nMg Nb Co O\n4 4 2 16\ndirect\n0.585988 0.870756 0.245947 Mg\n0.129244 0.414012 0.254053 Mg\n0.414012 0.129244 0.754053 Mg\n0.870756 0.585988 0.745947 Mg\n0.716196 0.052975 0.256722 Nb\n0.947025 0.283804 0.243278 Nb\n0.283804 0.947025 0.743278 Nb\n0.052975 0.716196 0.756722 Nb\n0.352734 0.647266 0.250000 Co\n0.647266 0.352734 0.750000 Co\n0.815913 0.042708 0.917657 O\n0.957292 0.184087 0.582343 O\n0.184087 0.957292 0.082343 O\n0.042708 0.815913 0.417657 O\n0.569515 0.315303 0.414474 O\n0.684697 0.430485 0.085526 O\n0.430485 0.684697 0.585526 O\n0.315303 0.569515 0.914474 O\n0.707741 0.917335 0.541036 O\n0.082665 0.292259 0.958964 O\n0.163633 0.454650 0.615418 O\n0.545350 0.836367 0.884582 O\n0.836367 0.545350 0.384582 O\n0.454650 0.163633 0.115418 O\n0.917335 0.707741 0.041036 O\n0.292259 0.082665 0.458964 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 4.656516117656752,
"density_atomic": 0.08651893734065355,
"volume": 300.51224389903723,
"volume_molar": 6.96048858793636,
"formula_full": "Mg4 Nb4 Co2 O16",
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"energy": -213.08830254,
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"spacegroup": 15
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{
"id": "mp-1105646",
"created_at": "2022-09-04T14:40:27.516102Z",
"structure_string": "Zn4 As2 O10\n1.0\n-5.722683 0.000000 0.000000\n-0.171512 -5.886848 0.000000\n1.660652 1.714748 6.401463\nZn As O\n4 2 10\ndirect\n0.394105 0.245221 0.500471 Zn\n0.605895 0.754779 0.499529 Zn\n0.028858 0.737476 0.189244 Zn\n0.971142 0.262524 0.810756 Zn\n0.827849 0.245345 0.270137 As\n0.172151 0.754655 0.729863 As\n0.765857 0.957771 0.138224 O\n0.234143 0.042229 0.861776 O\n0.941633 0.389993 0.120875 O\n0.058367 0.610007 0.879125 O\n0.576800 0.386854 0.334433 O\n0.423200 0.613146 0.665567 O\n0.953655 0.743508 0.498128 O\n0.046345 0.256492 0.501872 O\n0.349129 0.898355 0.321274 O\n0.650871 0.101645 0.678726 O\n",
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"volume": 215.65610219893335,
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"formula_full": "Zn4 As2 O10",
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{
"id": "mp-1210037",
"created_at": "2022-09-04T14:40:27.517399Z",
"structure_string": "Yb4 Zn50 Rh2\n1.0\n-14.358743 -14.358743 -0.000000\n-14.358743 0.000000 -14.358743\n-0.000000 -14.358743 -14.358743\nYb Zn Rh\n4 50 2\ndirect\n0.875000 0.875000 0.875000 Yb\n0.375000 0.875000 0.875000 Yb\n0.875000 0.375000 0.875000 Yb\n0.875000 0.875000 0.375000 Yb\n0.513482 0.513482 0.245233 Zn\n0.727803 0.245233 0.513482 Zn\n0.245233 0.727803 0.513482 Zn\n0.513482 0.245233 0.513482 Zn\n0.022197 0.236518 0.504767 Zn\n0.236518 0.236518 0.504767 Zn\n0.513482 0.513482 0.727803 Zn\n0.245233 0.513482 0.727803 Zn\n0.236518 0.504767 0.236518 Zn\n0.022197 0.504767 0.236518 Zn\n0.727803 0.513482 0.245233 Zn\n0.236518 0.022197 0.236518 Zn\n0.504767 0.022197 0.236518 Zn\n0.513482 0.727803 0.513482 Zn\n0.504767 0.236518 0.022197 Zn\n0.236518 0.236518 0.022197 Zn\n0.245233 0.513482 0.513482 Zn\n0.513482 0.245233 0.727803 Zn\n0.727803 0.513482 0.513482 Zn\n0.513482 0.727803 0.245233 Zn\n0.236518 0.504767 0.022197 Zn\n0.504767 0.236518 0.236518 Zn\n0.236518 0.022197 0.504767 Zn\n0.022197 0.236518 0.236518 Zn\n-0.000000 -0.000000 -0.000000 Zn\n0.750000 0.750000 0.750000 Zn\n0.201596 0.680195 0.680195 Zn\n0.438013 0.680195 0.680195 Zn\n0.680195 0.438013 0.201596 Zn\n0.680195 0.680195 0.201596 Zn\n0.311987 0.069805 0.069805 Zn\n0.548404 0.069805 0.069805 Zn\n0.680195 0.201596 0.438013 Zn\n0.680195 0.680195 0.438013 Zn\n0.438013 0.201596 0.680195 Zn\n0.069805 0.311987 0.548404 Zn\n0.201596 0.438013 0.680195 Zn\n0.069805 0.548404 0.311987 Zn\n0.680195 0.201596 0.680195 Zn\n0.311987 0.069805 0.548404 Zn\n0.069805 0.069805 0.548404 Zn\n0.201596 0.680195 0.438013 Zn\n0.069805 0.548404 0.069805 Zn\n0.311987 0.548404 0.069805 Zn\n0.438013 0.680195 0.201596 Zn\n0.069805 0.311987 0.069805 Zn\n0.548404 0.311987 0.069805 Zn\n0.680195 0.438013 0.680195 Zn\n0.548404 0.069805 0.311987 Zn\n0.069805 0.069805 0.311987 Zn\n0.500000 0.500000 0.500000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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"formula_full": "Yb4 Zn50 Rh2",
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{
"id": "mp-28970",
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"structure_string": "Nd8 N4 Cl12\n1.0\n6.293085 0.000000 0.000000\n0.000000 6.912056 0.000000\n0.000000 0.000000 13.554180\nNd N Cl\n8 4 12\ndirect\n0.006461 0.325161 0.407888 Nd\n0.506461 0.174839 0.092112 Nd\n0.493539 0.325161 0.592112 Nd\n0.993539 0.174839 0.907888 Nd\n0.993539 0.674839 0.592112 Nd\n0.493539 0.825161 0.907888 Nd\n0.506461 0.674839 0.407888 Nd\n0.006461 0.825161 0.092112 Nd\n0.750000 0.492443 0.500000 N\n0.250000 0.007557 0.000000 N\n0.250000 0.507557 0.500000 N\n0.750000 0.992443 0.000000 N\n0.103653 0.361605 0.717880 Cl\n0.603653 0.138395 0.782120 Cl\n0.396347 0.361605 0.282120 Cl\n0.896347 0.138395 0.217880 Cl\n0.750000 0.501503 0.000000 Cl\n0.250000 0.998497 0.500000 Cl\n0.250000 0.498497 0.000000 Cl\n0.750000 0.001503 0.500000 Cl\n0.103653 0.861605 0.782120 Cl\n0.603653 0.638395 0.717880 Cl\n0.396347 0.861605 0.217880 Cl\n0.896347 0.638395 0.282120 Cl\n",
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"formula_full": "Nd8 N4 Cl12",
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{
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"structure_string": "K3 Sb1 F6\n1.0\n0.000000 4.731182 4.731182\n4.731182 0.000000 4.731182\n4.731182 4.731182 0.000000\nK Sb F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sb\n0.767880 0.232120 0.232120 F\n0.232120 0.232120 0.767880 F\n0.232120 0.767880 0.767880 F\n0.232120 0.767880 0.232120 F\n0.767880 0.232120 0.767880 F\n0.767880 0.767880 0.232120 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Sb",
"F"
],
"chemical_system": "F-K-Sb",
"density": 2.767837537607326,
"density_atomic": 0.04721293939206919,
"volume": 211.80634226048198,
"volume_molar": 12.75527606953359,
"formula_full": "K3 Sb1 F6",
"formula_reduced": "K3SbF6",
"formula_anonymous": "AB3C6",
"energy": -47.2934146,
"energy_per_atom": -4.72934146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.5214146,
"band_gap": 3.8417,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.945000Z",
"spacegroup": 225
},
{
"id": "mp-1207264",
"created_at": "2022-09-04T14:40:27.524186Z",
"structure_string": "Ho2 S2 F1\n1.0\n3.732042 0.000000 0.000000\n0.000000 3.732042 0.000000\n0.000000 0.000000 11.124502\nHo S F\n2 2 1\ndirect\n0.500000 0.500000 0.192476 Ho\n0.500000 0.500000 0.807524 Ho\n0.500000 0.500000 0.588463 S\n0.500000 0.500000 0.411537 S\n0.500000 0.500000 0.000000 F\n",
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"nelements": 3,
"elements": [
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"S",
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],
"chemical_system": "F-Ho-S",
"density": 4.42602643603905,
"density_atomic": 0.03226980794453121,
"volume": 154.9435933611546,
"volume_molar": 18.661842581621492,
"formula_full": "Ho2 S2 F1",
"formula_reduced": "Ho2S2F",
"formula_anonymous": "AB2C2",
"energy": -25.07277928,
"energy_per_atom": -5.014555855999999,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -23.60477928,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.4628897,
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"updated_at": "2021-11-28T01:34:58.246000Z",
"spacegroup": 123
},
{
"id": "mp-755122",
"created_at": "2022-09-04T14:40:27.530773Z",
"structure_string": "Li3 Fe3 O1 F7\n1.0\n2.949956 5.375044 0.000000\n-2.949956 5.375044 0.000000\n0.000000 3.532391 5.160969\nLi Fe O F\n3 3 1 7\ndirect\n0.617840 0.617840 0.650998 Li\n0.996279 0.996279 0.006524 Li\n0.630057 0.630057 0.110479 Li\n0.250470 0.250470 0.213115 Fe\n0.587663 0.151810 0.640452 Fe\n0.151810 0.587663 0.640452 Fe\n0.395073 0.395073 0.846670 O\n0.842787 0.379221 0.386293 F\n0.379221 0.842787 0.386293 F\n0.863185 0.863185 0.879625 F\n0.879974 0.394998 0.865468 F\n0.869818 0.869818 0.414838 F\n0.394998 0.879974 0.865468 F\n0.390823 0.390823 0.343324 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.422678766630908,
"density_atomic": 0.08553999637866569,
"volume": 163.66612804173212,
"volume_molar": 7.040146147939243,
"formula_full": "Li3 Fe3 O1 F7",
"formula_reduced": "Li3Fe3OF7",
"formula_anonymous": "AB3C3D7",
"energy": -84.40367767999999,
"energy_per_atom": -6.028834119999999,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -73.71467768,
"band_gap": 2.7484,
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"total_magnetization": 12.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.816000Z",
"spacegroup": 8
}
]
}