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{
"id": "mp-738629",
"created_at": "2022-09-04T14:42:23.842082Z",
"structure_string": "Cs4 Ga4 H96 S8 O80\n1.0\n12.432704 0.000000 0.000000\n0.000000 12.432704 0.000000\n0.000000 0.000000 12.432704\nCs Ga H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.221619 0.509077 0.230613 H\n0.778381 0.009077 0.269387 H\n0.278381 0.490923 0.730613 H\n0.721619 0.990923 0.769387 H\n0.230613 0.221619 0.509077 H\n0.269387 0.778381 0.009077 H\n0.730613 0.278381 0.490923 H\n0.769387 0.721619 0.990923 H\n0.509077 0.230613 0.221619 H\n0.009077 0.269387 0.778381 H\n0.490923 0.730613 0.278381 H\n0.990923 0.769387 0.721619 H\n0.778381 0.490923 0.769387 H\n0.221619 0.990923 0.730613 H\n0.721619 0.509077 0.269387 H\n0.278381 0.009077 0.230613 H\n0.769387 0.778381 0.490923 H\n0.730613 0.221619 0.990923 H\n0.269387 0.721619 0.509077 H\n0.230613 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O\n0.663639 0.562152 0.719935 O\n0.780065 0.336361 0.062152 O\n0.280065 0.163639 0.937848 O\n0.219935 0.836361 0.437848 O\n0.719935 0.663639 0.562152 O\n0.937848 0.219935 0.663639 O\n0.062152 0.719935 0.836361 O\n0.562152 0.780065 0.163639 O\n0.437848 0.280065 0.336361 O\n0.663639 0.937848 0.219935 O\n0.836361 0.062152 0.719935 O\n0.163639 0.562152 0.780065 O\n0.336361 0.437848 0.280065 O\n0.219935 0.663639 0.937848 O\n0.719935 0.836361 0.062152 O\n0.780065 0.163639 0.562152 O\n0.280065 0.336361 0.437848 O\n0.157571 0.552611 0.211059 O\n0.842429 0.052611 0.288941 O\n0.342429 0.447389 0.711059 O\n0.657571 0.947389 0.788941 O\n0.211059 0.157571 0.552611 O\n0.288941 0.842429 0.052611 O\n0.711059 0.342429 0.447389 O\n0.788941 0.657571 0.947389 O\n0.552611 0.211059 0.157571 O\n0.052611 0.288941 0.842429 O\n0.447389 0.711059 0.342429 O\n0.947389 0.788941 0.657571 O\n0.842429 0.447389 0.788941 O\n0.157571 0.947389 0.711059 O\n0.657571 0.552611 0.288941 O\n0.342429 0.052611 0.211059 O\n0.788941 0.842429 0.447389 O\n0.711059 0.157571 0.947389 O\n0.288941 0.657571 0.552611 O\n0.211059 0.342429 0.052611 O\n0.447389 0.788941 0.842429 O\n0.947389 0.711059 0.157571 O\n0.552611 0.288941 0.657571 O\n0.052611 0.211059 0.342429 O\n0.500553 0.658866 0.998132 O\n0.499447 0.158866 0.501868 O\n0.999447 0.341134 0.498132 O\n0.000553 0.841134 0.001868 O\n0.998132 0.500553 0.658866 O\n0.501868 0.499447 0.158866 O\n0.498132 0.999447 0.341134 O\n0.001868 0.000553 0.841134 O\n0.658866 0.998132 0.500553 O\n0.158866 0.501868 0.499447 O\n0.341134 0.498132 0.999447 O\n0.841134 0.001868 0.000553 O\n0.499447 0.341134 0.001868 O\n0.500553 0.841134 0.498132 O\n0.000553 0.658866 0.501868 O\n0.999447 0.158866 0.998132 O\n0.001868 0.499447 0.341134 O\n0.498132 0.500553 0.841134 O\n0.501868 0.000553 0.658866 O\n0.998132 0.999447 0.158866 O\n0.341134 0.001868 0.499447 O\n0.841134 0.498132 0.500553 O\n0.658866 0.501868 0.000553 O\n0.158866 0.998132 0.999447 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Ga",
"H",
"S",
"O"
],
"chemical_system": "Cs-Ga-H-O-S",
"density": 2.1115858505578458,
"density_atomic": 0.09990896194340568,
"volume": 1921.749523418731,
"volume_molar": 6.027628195567977,
"formula_full": "Cs4 Ga4 H96 S8 O80",
"formula_reduced": "CsGaH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1054.826808,
"energy_per_atom": -5.493889625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -999.866808,
"band_gap": 5.2373,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.547000Z",
"spacegroup": 205
},
{
"id": "mp-683981",
"created_at": "2022-09-04T14:43:56.947682Z",
"structure_string": "Rb32 U36 O124\n1.0\n7.070376 0.000000 0.000000\n0.000000 14.567599 0.000000\n0.000000 0.000000 34.414381\nRb U O\n32 36 124\ndirect\n0.239736 0.485769 0.472892 Rb\n0.760264 0.985769 0.472892 Rb\n0.247188 0.947704 0.412437 Rb\n0.283254 0.394671 0.352748 Rb\n0.747188 0.947704 0.087563 Rb\n0.747188 0.552296 0.912437 Rb\n0.803844 0.126556 0.719969 Rb\n0.252812 0.052296 0.912437 Rb\n0.303844 0.373444 0.219969 Rb\n0.739736 0.485769 0.027108 Rb\n0.216746 0.894671 0.147252 Rb\n0.260264 0.985769 0.027108 Rb\n0.216746 0.605329 0.852748 Rb\n0.783254 0.105329 0.852748 Rb\n0.196156 0.873444 0.280031 Rb\n0.252812 0.447704 0.087563 Rb\n0.783254 0.394671 0.147252 Rb\n0.696156 0.626556 0.780031 Rb\n0.239736 0.014231 0.527108 Rb\n0.196156 0.626556 0.719969 Rb\n0.752812 0.447704 0.412437 Rb\n0.752812 0.052296 0.587563 Rb\n0.303844 0.126556 0.780031 Rb\n0.716746 0.894671 0.352748 Rb\n0.283254 0.105329 0.647252 Rb\n0.803844 0.373444 0.280031 Rb\n0.260264 0.514231 0.972892 Rb\n0.247188 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"nsites": 192,
"nelements": 3,
"elements": [
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"U",
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],
"chemical_system": "O-Rb-U",
"density": 6.224954382433,
"density_atomic": 0.05416650046438586,
"volume": 3544.626260768661,
"volume_molar": 11.117832439552782,
"formula_full": "Rb32 U36 O124",
"formula_reduced": "Rb8U9O31",
"formula_anonymous": "A8B9C31",
"energy": -1688.90665174,
"energy_per_atom": -8.796388811145833,
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"energy_uncorrected": -1603.71865174,
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"updated_at": "2021-11-28T01:36:20.773000Z",
"spacegroup": 60
},
{
"id": "mp-651806",
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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:34:28.899000Z",
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{
"id": "mp-1195142",
"created_at": "2022-09-04T14:47:45.831920Z",
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"elements": [
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"volume_molar": 10.11462407139793,
"formula_full": "Cs16 Er8 Si48 O112 F8",
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"updated_at": "2021-11-28T01:38:22.636000Z",
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},
{
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}