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{
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"results": [
{
"id": "mp-1197940",
"created_at": "2022-09-04T14:40:27.565183Z",
"structure_string": "Cs12 Pu4 H16 O28\n1.0\n6.960557 0.000000 -0.093363\n0.000000 12.053097 0.000000\n0.069003 0.000000 12.552253\nCs Pu H O\n12 4 16 28\ndirect\n0.794912 0.120473 0.550945 Cs\n0.294912 0.379527 0.050945 Cs\n0.205088 0.879527 0.449055 Cs\n0.705088 0.620473 0.949055 Cs\n0.773672 0.278963 0.254710 Cs\n0.273672 0.221037 0.754710 Cs\n0.226328 0.721037 0.745290 Cs\n0.726328 0.778963 0.245290 Cs\n0.823203 0.962865 0.865271 Cs\n0.323203 0.537135 0.365271 Cs\n0.176797 0.037135 0.134729 Cs\n0.676797 0.462865 0.634729 Cs\n0.789231 0.293730 0.906886 Pu\n0.289231 0.206270 0.406886 Pu\n0.210769 0.706270 0.093114 Pu\n0.710769 0.793730 0.593114 Pu\n0.047649 0.470020 0.865139 H\n0.547649 0.029980 0.365139 H\n0.952351 0.529980 0.134861 H\n0.452351 0.970020 0.634861 H\n0.496055 0.128720 0.950796 H\n0.996055 0.371280 0.450796 H\n0.503945 0.871280 0.049204 H\n0.003945 0.628720 0.549204 H\n0.121247 0.454673 0.704404 H\n0.621247 0.045327 0.204404 H\n0.878753 0.545327 0.295596 H\n0.378753 0.954673 0.795596 H\n0.152968 0.420101 0.582632 H\n0.652968 0.079899 0.082632 H\n0.847032 0.579899 0.417368 H\n0.347032 0.920101 0.917368 H\n0.767896 0.207595 0.779618 O\n0.267896 0.292405 0.279618 O\n0.232104 0.792405 0.220382 O\n0.732104 0.707595 0.720382 O\n0.576050 0.381676 0.861342 O\n0.076050 0.118324 0.361342 O\n0.423950 0.618324 0.138658 O\n0.923950 0.881676 0.638658 O\n0.810651 0.383133 0.032079 O\n0.310651 0.116867 0.532079 O\n0.189349 0.616867 0.967921 O\n0.689349 0.883133 0.467921 O\n0.000556 0.205996 0.952057 O\n0.500556 0.294004 0.452057 O\n0.999444 0.794004 0.047943 O\n0.499444 0.705996 0.547943 O\n0.000855 0.414207 0.815149 O\n0.500855 0.085793 0.315149 O\n0.999145 0.585793 0.184851 O\n0.499145 0.914207 0.684851 O\n0.579175 0.171695 0.997808 O\n0.079175 0.328305 0.497808 O\n0.420825 0.828305 0.002192 O\n0.920825 0.671695 0.502192 O\n0.190047 0.478306 0.637544 O\n0.690047 0.021694 0.137544 O\n0.809953 0.521694 0.362456 O\n0.309953 0.978306 0.862456 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Cs",
"Pu",
"H",
"O"
],
"chemical_system": "Cs-H-O-Pu",
"density": 4.785286653038135,
"density_atomic": 0.056971138513019576,
"volume": 1053.1648404092932,
"volume_molar": 10.570511520712833,
"formula_full": "Cs12 Pu4 H16 O28",
"formula_reduced": "Cs3PuH4O7",
"formula_anonymous": "AB3C4D7",
"energy": -383.2753789,
"energy_per_atom": -6.387922981666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -364.0393789,
"band_gap": 1.2291999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0008594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.925000Z",
"spacegroup": 14
},
{
"id": "mp-724172",
"created_at": "2022-09-04T14:40:27.596387Z",
"structure_string": "N1 Cl1 O4\n1.0\n0.000000 3.855625 3.855625\n3.855625 0.000000 3.855625\n3.855625 3.855625 0.000000\nN Cl O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 Cl\n0.109389 0.109389 0.671834 O\n0.109389 0.671834 0.109389 O\n0.671834 0.109389 0.109389 O\n0.109389 0.109389 0.109389 O\n",
"nsites": 6,
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"elements": [
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O",
"density": 1.6434904440990086,
"density_atomic": 0.05234038248133586,
"volume": 114.63424062939451,
"volume_molar": 11.505725549765414,
"formula_full": "N1 Cl1 O4",
"formula_reduced": "NClO4",
"formula_anonymous": "ABC4",
"energy": -25.50741139,
"energy_per_atom": -4.251235231666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -22.75941139,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9991493,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.227000Z",
"spacegroup": 216
},
{
"id": "mp-1210516",
"created_at": "2022-09-04T14:40:27.598226Z",
"structure_string": "Na4 Ho2 Ta10 O30\n1.0\n12.584783 0.000000 0.000000\n0.000000 12.584783 0.000000\n0.000000 0.000000 3.921885\nNa Ho Ta O\n4 2 10 30\ndirect\n0.672141 0.172141 0.500000 Na\n0.327859 0.827859 0.500000 Na\n0.172141 0.327859 0.500000 Na\n0.827859 0.672141 0.500000 Na\n0.000000 0.000000 0.500000 Ho\n0.500000 0.500000 0.500000 Ho\n0.500000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.211288 0.078728 0.000000 Ta\n0.788712 0.921272 0.000000 Ta\n0.078728 0.788712 0.000000 Ta\n0.711288 0.421272 0.000000 Ta\n0.921272 0.211288 0.000000 Ta\n0.288712 0.578728 0.000000 Ta\n0.578728 0.711288 0.000000 Ta\n0.421272 0.288712 0.000000 Ta\n0.186910 0.079901 0.500000 O\n0.813090 0.920099 0.500000 O\n0.079901 0.813090 0.500000 O\n0.686910 0.420099 0.500000 O\n0.920099 0.186910 0.500000 O\n0.313090 0.579901 0.500000 O\n0.579901 0.686910 0.500000 O\n0.420099 0.313090 0.500000 O\n0.223776 0.723776 0.000000 O\n0.776224 0.276224 0.000000 O\n0.723776 0.776224 0.000000 O\n0.276224 0.223776 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.057167 0.130468 0.000000 O\n0.942833 0.869532 0.000000 O\n0.130468 0.942833 0.000000 O\n0.557167 0.369532 0.000000 O\n0.869532 0.057167 0.000000 O\n0.442833 0.630468 0.000000 O\n0.630468 0.557167 0.000000 O\n0.369532 0.442833 0.000000 O\n0.340873 0.998012 0.000000 O\n0.659127 0.001988 0.000000 O\n0.998012 0.659127 0.000000 O\n0.840873 0.501988 0.000000 O\n0.001988 0.340873 0.000000 O\n0.159127 0.498012 0.000000 O\n0.498012 0.840873 0.000000 O\n0.501988 0.159127 0.000000 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Na",
"Ho",
"Ta",
"O"
],
"chemical_system": "Ho-Na-O-Ta",
"density": 7.248317909287305,
"density_atomic": 0.07405792064934641,
"volume": 621.1354517743399,
"volume_molar": 8.13166330785058,
"formula_full": "Na4 Ho2 Ta10 O30",
"formula_reduced": "Na2HoTa5O15",
"formula_anonymous": "AB2C5D15",
"energy": -432.55512909999993,
"energy_per_atom": -9.40337237173913,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -411.9451291,
"band_gap": 2.6236,
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"is_magnetic": false,
"total_magnetization": 2.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.644000Z",
"spacegroup": 127
},
{
"id": "mp-558345",
"created_at": "2022-09-04T14:40:27.615789Z",
"structure_string": "Zn2 Fe4 Se8 O24\n1.0\n8.188540 0.000000 0.000000\n0.000000 8.192550 0.000000\n0.000000 0.325896 8.330483\nZn Fe Se O\n2 4 8 24\ndirect\n0.601541 0.344497 0.163139 Zn\n0.398459 0.844497 0.163139 Zn\n0.760608 0.750422 0.000217 Fe\n0.739922 0.243894 0.508525 Fe\n0.239392 0.250422 0.000217 Fe\n0.260078 0.743894 0.508525 Fe\n0.095486 0.549768 0.191225 Se\n0.904514 0.049768 0.191225 Se\n0.571930 0.450696 0.820634 Se\n0.324519 0.167109 0.414562 Se\n0.057045 0.419240 0.680059 Se\n0.428070 0.950696 0.820634 Se\n0.675481 0.667109 0.414562 Se\n0.942955 0.919240 0.680059 Se\n0.963384 0.698341 0.119495 O\n0.309726 0.009392 0.987727 O\n0.161792 0.256981 0.776048 O\n0.666512 0.459595 0.366869 O\n0.751734 0.176832 0.269004 O\n0.192534 0.491014 0.019756 O\n0.218879 0.512610 0.578639 O\n0.626537 0.758312 0.226272 O\n0.719253 0.348448 0.721544 O\n0.333488 0.959595 0.366869 O\n0.972559 0.315674 0.521064 O\n0.482416 0.293724 0.938476 O\n0.838208 0.756981 0.776048 O\n0.502978 0.694151 0.522646 O\n0.280747 0.848448 0.721544 O\n0.248266 0.676832 0.269004 O\n0.373463 0.258312 0.226272 O\n0.036616 0.198341 0.119495 O\n0.027441 0.815674 0.521064 O\n0.517584 0.793724 0.938476 O\n0.690274 0.509391 0.987727 O\n0.781121 0.012610 0.578639 O\n0.497022 0.194151 0.522646 O\n0.807466 0.991014 0.019756 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"Fe",
"Se",
"O"
],
"chemical_system": "Fe-O-Se-Zn",
"density": 4.07033978890752,
"density_atomic": 0.06799670040253826,
"volume": 558.850646796701,
"volume_molar": 8.856519102175726,
"formula_full": "Zn2 Fe4 Se8 O24",
"formula_reduced": "ZnFe2(SeO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -237.65189995000003,
"energy_per_atom": -6.2539973671052635,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:59.008000Z",
"spacegroup": 7
},
{
"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,
"nelements": 4,
"elements": [
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"Co",
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],
"chemical_system": "Co-Mg-Nb-O",
"density": 4.656516117656752,
"density_atomic": 0.08651893734065355,
"volume": 300.51224389903723,
"volume_molar": 6.96048858793636,
"formula_full": "Mg4 Nb4 Co2 O16",
"formula_reduced": "Mg2Nb2CoO8",
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"energy": -213.08830254,
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"updated_at": "2021-11-28T01:34:55.928000Z",
"spacegroup": 15
},
{
"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",
"nsites": 16,
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"elements": [
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],
"chemical_system": "As-O-Zn",
"density": 4.4003094020476485,
"density_atomic": 0.07419219691377292,
"volume": 215.65610219893335,
"volume_molar": 8.116946269968263,
"formula_full": "Zn4 As2 O10",
"formula_reduced": "Zn2AsO5",
"formula_anonymous": "AB2C5",
"energy": -88.7636548,
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"updated_at": "2021-11-28T01:35:06.775000Z",
"spacegroup": 2
},
{
"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",
"nsites": 56,
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"Zn",
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],
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"volume": 5920.784615329851,
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"formula_full": "Yb4 Zn50 Rh2",
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"spacegroup": 227
},
{
"id": "mp-28970",
"created_at": "2022-09-04T14:40:27.519631Z",
"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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