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"results": [
{
"id": "mp-754056",
"created_at": "2022-09-04T14:42:41.401757Z",
"structure_string": "Cr3 Sb1 P4 O16\n1.0\n4.898715 -0.045293 0.000006\n-0.089463 10.219201 -0.000080\n0.000008 -0.000042 5.883497\nCr Sb P O\n3 1 4 16\ndirect\n0.447446 0.224096 0.750168 Cr\n0.551597 0.781789 0.249974 Cr\n0.953495 0.264324 0.249948 Cr\n0.040645 0.724851 0.750009 Sb\n0.126769 0.592796 0.249996 P\n0.392511 0.090713 0.250025 P\n0.591485 0.923179 0.749999 P\n0.893178 0.390485 0.749987 P\n0.146356 0.444834 0.249991 O\n0.298376 0.661796 0.050103 O\n0.298347 0.661792 0.449926 O\n0.201847 0.373933 0.749952 O\n0.281981 0.901988 0.749959 O\n0.244461 0.165925 0.047184 O\n0.244484 0.165926 0.452918 O\n0.322276 0.944192 0.249976 O\n0.669565 0.067680 0.749985 O\n0.727524 0.851587 0.540867 O\n0.727500 0.851590 0.959118 O\n0.701823 0.112611 0.249991 O\n0.832902 0.640188 0.249978 O\n0.746457 0.315691 0.544000 O\n0.746532 0.315719 0.955971 O\n0.812440 0.532315 0.749977 O\n",
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],
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"volume": 294.50962789937375,
"volume_molar": 7.389910143271884,
"formula_full": "Cr3 Sb1 P4 O16",
"formula_reduced": "Cr3Sb(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -192.97819638000004,
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"spacegroup": 6
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{
"id": "mp-754057",
"created_at": "2022-09-04T14:48:08.318675Z",
"structure_string": "Li4 Fe2 Cu3 Sb3 O16\n1.0\n3.019895 5.351747 0.000000\n-3.019895 5.351747 0.000000\n0.000000 0.326583 9.699132\nLi Fe Cu Sb O\n4 2 3 3 16\ndirect\n0.671191 0.671191 0.898668 Li\n0.009062 0.009062 0.006469 Li\n0.020292 0.020292 0.485321 Li\n0.337028 0.337028 0.383522 Li\n0.649026 0.649026 0.476500 Fe\n0.321938 0.321938 0.005032 Fe\n0.829507 0.336977 0.211395 Cu\n0.336977 0.829507 0.211395 Cu\n0.169685 0.169685 0.717626 Cu\n0.827014 0.827014 0.216574 Sb\n0.661953 0.169554 0.714477 Sb\n0.169554 0.661953 0.714477 Sb\n0.832993 0.321356 0.602315 O\n0.520427 0.520427 0.338957 O\n0.668685 0.668685 0.108255 O\n0.995785 0.995785 0.301842 O\n0.985263 0.985263 0.822487 O\n0.321356 0.832993 0.602315 O\n0.966225 0.528702 0.350046 O\n0.528702 0.966225 0.350046 O\n0.163288 0.163288 0.098545 O\n0.846904 0.846904 0.600171 O\n0.484412 0.040285 0.835482 O\n0.040285 0.484412 0.835482 O\n0.351971 0.351971 0.595236 O\n0.664179 0.146174 0.094396 O\n0.484859 0.484859 0.836320 O\n0.146174 0.664179 0.094396 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Fe",
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"Sb",
"O"
],
"chemical_system": "Cu-Fe-Li-O-Sb",
"density": 5.039005097555195,
"density_atomic": 0.08931157505835924,
"volume": 313.5091949918456,
"volume_molar": 6.742844649268505,
"formula_full": "Li4 Fe2 Cu3 Sb3 O16",
"formula_reduced": "Li4Fe2Cu3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -176.00917242,
"energy_per_atom": -6.2860418721428575,
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"energy_uncorrected": -160.50517242,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.9957845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.452000Z",
"spacegroup": 8
},
{
"id": "mp-754058",
"created_at": "2022-09-04T14:40:20.709948Z",
"structure_string": "Ce3 Th2 O9\n1.0\n1.963610 6.575794 0.000000\n-1.963610 6.575794 0.000000\n0.000000 4.769847 8.432782\nCe Th O\n3 2 9\ndirect\n0.010448 0.010448 0.985699 Ce\n0.183848 0.183848 0.204334 Ce\n0.396572 0.396572 0.416117 Ce\n0.606293 0.606293 0.590607 Th\n0.804852 0.804852 0.805919 Th\n0.812969 0.812969 0.059131 O\n0.592747 0.592747 0.352006 O\n0.212928 0.212928 0.428405 O\n0.985783 0.985783 0.240302 O\n0.795940 0.795940 0.564377 O\n0.010366 0.010366 0.736245 O\n0.401987 0.401987 0.655446 O\n0.205209 0.205209 0.951194 O\n0.594061 0.594061 0.863794 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ce-O-Th",
"density": 7.841782041372124,
"density_atomic": 0.0642870847296361,
"volume": 217.7731352864731,
"volume_molar": 9.367574817440456,
"formula_full": "Ce3 Th2 O9",
"formula_reduced": "Ce3Th2O9",
"formula_anonymous": "A2B3C9",
"energy": -134.26113435,
"energy_per_atom": -9.590081025,
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"updated_at": "2021-11-28T01:34:53.763000Z",
"spacegroup": 8
},
{
"id": "mp-754059",
"created_at": "2022-09-04T14:40:34.038893Z",
"structure_string": "Li8 Ni4 B4 O16\n1.0\n0.000007 0.000000 6.157633\n0.000000 7.138011 0.000000\n-6.902437 0.000000 -0.000009\nLi Ni B O\n8 4 4 16\ndirect\n0.499971 0.499994 0.179456 Li\n0.500028 0.000007 0.679456 Li\n0.000029 0.499994 0.820544 Li\n0.999972 0.000007 0.320544 Li\n0.750000 0.192344 0.999999 Li\n0.750000 0.692391 0.499999 Li\n0.250000 0.807608 0.000001 Li\n0.250000 0.307656 0.500001 Li\n0.250000 0.688770 0.500000 Ni\n0.750000 0.811231 0.000000 Ni\n0.250000 0.188736 0.000000 Ni\n0.750000 0.311266 0.500000 Ni\n0.000008 0.500001 0.184909 B\n0.999991 0.999997 0.684907 B\n0.499992 0.500001 0.815091 B\n0.500009 0.999997 0.315093 B\n0.200779 0.508661 0.302850 O\n0.200803 0.008646 0.802835 O\n0.799193 0.491354 0.302835 O\n0.799218 0.991341 0.802853 O\n0.700808 0.491354 0.697164 O\n0.700782 0.991340 0.197147 O\n0.299221 0.508661 0.697150 O\n0.299197 0.008646 0.197166 O\n0.009993 0.331971 0.052564 O\n0.009978 0.831994 0.552518 O\n0.990024 0.668004 0.052519 O\n0.990011 0.168031 0.552563 O\n0.490007 0.331971 0.947436 O\n0.490022 0.831995 0.447482 O\n0.509975 0.668003 0.947481 O\n0.509989 0.168031 0.447437 O\n",
"nsites": 32,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Ni-O",
"density": 3.226754783432694,
"density_atomic": 0.10547669494952108,
"volume": 303.38455348183334,
"volume_molar": 5.709451517116714,
"formula_full": "Li8 Ni4 B4 O16",
"formula_reduced": "Li2NiBO4",
"formula_anonymous": "ABC2D4",
"energy": -209.45836958,
"energy_per_atom": -6.545574049375,
"energy_above_hull": null,
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"total_magnetization": 6.6e-06,
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"updated_at": "2021-11-28T01:34:57.029000Z",
"spacegroup": 20
},
{
"id": "mp-754060",
"created_at": "2022-09-04T14:42:56.955140Z",
"structure_string": "Li7 Bi1 O6\n1.0\n5.370775 -2.856143 0.000000\n5.370775 2.856143 0.000000\n3.851896 0.000000 4.708043\nLi Bi O\n7 1 6\ndirect\n0.268901 0.502029 0.878504 Li\n0.066347 0.772077 0.508910 Li\n0.508910 0.066347 0.772077 Li\n0.349593 0.349593 0.349593 Li\n0.878504 0.268901 0.502029 Li\n0.502029 0.878504 0.268901 Li\n0.772077 0.508910 0.066347 Li\n0.997819 0.997819 0.997819 Bi\n0.123225 0.366983 0.758338 O\n0.202562 0.923516 0.611380 O\n0.611380 0.202562 0.923516 O\n0.366983 0.758338 0.123225 O\n0.758338 0.123225 0.366983 O\n0.923516 0.611380 0.202562 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "Bi-Li-O",
"density": 4.064710015526416,
"density_atomic": 0.09692609429686364,
"volume": 144.4399477928104,
"volume_molar": 6.2131264069668255,
"formula_full": "Li7 Bi1 O6",
"formula_reduced": "Li7BiO6",
"formula_anonymous": "AB6C7",
"energy": -74.49581408,
"energy_per_atom": -5.321129577142857,
"energy_above_hull": null,
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"energy_uncorrected": -70.37381408,
"band_gap": 1.8489,
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"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.811000Z",
"spacegroup": 146
},
{
"id": "mp-754061",
"created_at": "2022-09-04T14:42:41.970796Z",
"structure_string": "Na6 Sn2 P2 C2 O14\n1.0\n7.265675 0.000000 0.000000\n0.000000 5.496107 0.000000\n0.000000 1.043458 9.336109\nNa Sn P C O\n6 2 2 2 14\ndirect\n0.250000 0.778862 0.094143 Na\n0.020016 0.249492 0.275245 Na\n0.479984 0.249492 0.275245 Na\n0.979984 0.750508 0.724755 Na\n0.520016 0.750508 0.724755 Na\n0.750000 0.221138 0.905857 Na\n0.750000 0.740734 0.342382 Sn\n0.250000 0.259266 0.657618 Sn\n0.250000 0.711834 0.404907 P\n0.750000 0.288166 0.595093 P\n0.750000 0.680944 0.038042 C\n0.250000 0.319056 0.961958 C\n0.750000 0.900212 0.076741 O\n0.250000 0.355999 0.095123 O\n0.750000 0.491882 0.138643 O\n0.079378 0.824081 0.319094 O\n0.420622 0.824081 0.319094 O\n0.250000 0.428160 0.402170 O\n0.750000 0.238648 0.434956 O\n0.250000 0.761352 0.565044 O\n0.750000 0.571840 0.597830 O\n0.579378 0.175919 0.680906 O\n0.920622 0.175919 0.680906 O\n0.250000 0.508118 0.861357 O\n0.750000 0.644001 0.904877 O\n0.250000 0.099788 0.923258 O\n",
"nsites": 26,
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"density": 3.0524242719635493,
"density_atomic": 0.06973909186871094,
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"volume_molar": 8.635244019720146,
"formula_full": "Na6 Sn2 P2 C2 O14",
"formula_reduced": "Na3SnPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -172.19267693,
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"updated_at": "2021-11-28T01:36:03.728000Z",
"spacegroup": 11
},
{
"id": "mp-754063",
"created_at": "2022-09-04T14:43:59.834284Z",
"structure_string": "Li4 Fe2 B2 O8\n1.0\n3.652451 3.510649 0.000000\n-3.652451 3.510649 0.000000\n0.000000 0.123620 6.176151\nLi Fe B O\n4 2 2 8\ndirect\n0.673904 0.673904 0.712997 Li\n0.822204 0.177796 0.500000 Li\n0.177796 0.822204 0.500000 Li\n0.326096 0.326096 0.287003 Li\n0.804432 0.195568 0.000000 Fe\n0.195568 0.804432 0.000000 Fe\n0.682614 0.682614 0.255782 B\n0.317386 0.317386 0.744218 B\n0.804333 0.804333 0.031789 O\n0.800898 0.800898 0.435125 O\n0.387887 0.719773 0.243362 O\n0.719773 0.387887 0.243362 O\n0.612113 0.280227 0.756638 O\n0.280227 0.612113 0.756638 O\n0.199102 0.199102 0.564875 O\n0.195667 0.195667 0.968211 O\n",
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],
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"density": 3.0306390379526533,
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"volume": 158.38706445001617,
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"formula_full": "Li4 Fe2 B2 O8",
"formula_reduced": "Li2FeBO4",
"formula_anonymous": "ABC2D4",
"energy": -113.40307088,
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{
"id": "mp-754064",
"created_at": "2022-09-04T14:40:18.023415Z",
"structure_string": "Mn2 P4\n1.0\n2.726943 0.000000 0.000000\n0.000000 5.084945 0.000000\n0.000000 0.000000 5.779780\nMn P\n2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.171954 0.373244 P\n0.500000 0.328046 0.873244 P\n0.500000 0.671954 0.126756 P\n0.000000 0.828046 0.626756 P\n",
"nsites": 6,
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],
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"density": 4.843578698617817,
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"volume": 80.1444823025822,
"volume_molar": 8.044022559391315,
"formula_full": "Mn2 P4",
"formula_reduced": "MnP2",
"formula_anonymous": "AB2",
"energy": -42.57360634,
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"updated_at": "2021-11-28T01:34:59.522000Z",
"spacegroup": 58
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{
"id": "mp-754065",
"created_at": "2022-09-04T14:39:28.889972Z",
"structure_string": "Hg1 Sb2 O6\n1.0\n2.679226 -4.640555 0.000000\n2.679226 4.640555 0.000000\n0.000000 0.000000 5.052976\nHg Sb O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Hg\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.500000 Sb\n0.000000 0.628977 0.718433 O\n0.000000 0.371023 0.281567 O\n0.371023 0.371023 0.718433 O\n0.628977 0.628977 0.281567 O\n0.371023 0.000000 0.281567 O\n0.628977 0.000000 0.718433 O\n",
"nsites": 9,
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"volume": 125.64826745041628,
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"formula_full": "Hg1 Sb2 O6",
"formula_reduced": "Hg(SbO3)2",
"formula_anonymous": "AB2C6",
"energy": -52.83889142,
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"spacegroup": 162
},
{
"id": "mp-754066",
"created_at": "2022-09-04T14:41:21.834838Z",
"structure_string": "Li3 Co2 Cu1 O6\n1.0\n1.467244 6.432039 0.000000\n-1.467244 6.432039 0.000000\n0.000000 1.392389 5.753904\nLi Co Cu O\n3 2 1 6\ndirect\n0.162463 0.162463 0.164881 Li\n0.500000 0.500000 0.500000 Li\n0.837537 0.837537 0.835118 Li\n0.164315 0.164315 0.665356 Co\n0.835685 0.835685 0.334644 Co\n0.500000 0.500000 0.000000 Cu\n0.662004 0.662004 0.904001 O\n0.993803 0.993803 0.237868 O\n0.326429 0.326429 0.569919 O\n0.006197 0.006197 0.762132 O\n0.337996 0.337996 0.095999 O\n0.673571 0.673571 0.430081 O\n",
"nsites": 12,
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"elements": [
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"volume": 108.60344924081707,
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"formula_full": "Li3 Co2 Cu1 O6",
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"spacegroup": 12
},
{
"id": "mp-754067",
"created_at": "2022-09-04T14:47:43.592763Z",
"structure_string": "Cr4 O2 F4\n1.0\n0.000000 4.880587 5.449987\n3.523098 0.000000 5.449987\n3.523098 4.880587 0.000000\nCr O F\n4 2 4\ndirect\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.248338 0.248338 0.751662 F\n0.498338 0.498338 0.001662 F\n0.751662 0.751662 0.248338 F\n0.001662 0.001662 0.498338 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 2.7995102821330398,
"density_atomic": 0.05335532324192937,
"volume": 187.42272358948964,
"volume_molar": 11.28686023078479,
"formula_full": "Cr4 O2 F4",
"formula_reduced": "Cr2OF2",
"formula_anonymous": "AB2C2",
"energy": -80.12985839000001,
"energy_per_atom": -8.012985839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.91185839,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0004261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.748000Z",
"spacegroup": 70
},
{
"id": "mp-754068",
"created_at": "2022-09-04T14:40:16.257319Z",
"structure_string": "Mn1 Cu6 O8\n1.0\n0.000000 4.579162 4.579162\n4.579162 0.000000 4.579162\n4.579162 4.579162 0.000000\nMn Cu O\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.577446 0.140851 0.140851 O\n0.140851 0.140851 0.140851 O\n0.140851 0.577446 0.140851 O\n0.140851 0.140851 0.577446 O\n0.859149 0.422554 0.859149 O\n0.859149 0.859149 0.422554 O\n0.859149 0.859149 0.859149 O\n0.422554 0.859149 0.859149 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 4.878668121131703,
"density_atomic": 0.07810938871694569,
"volume": 192.03837395728817,
"volume_molar": 7.709880795282051,
"formula_full": "Mn1 Cu6 O8",
"formula_reduced": "Mn(Cu3O4)2",
"formula_anonymous": "AB6C8",
"energy": -90.1242959,
"energy_per_atom": -6.008286393333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.9602959,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8122907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.750000Z",
"spacegroup": 225
}
]
}