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{
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{
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{
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{
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{
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"structure_string": "Cd2 Te2\n1.0\n2.360541 -4.036150 0.000000\n2.360541 4.036150 0.000000\n0.000000 0.000000 7.636903\nCd Te\n2 2\ndirect\n0.151527 0.848473 0.000173 Cd\n0.848473 0.151527 0.500173 Cd\n0.817810 0.182190 0.124827 Te\n0.182190 0.817810 0.624827 Te\n",
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{
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"structure_string": "Sr2 Y1 Nb1 O6\n1.0\n0.000000 -4.222384 -4.222384\n4.222384 0.000000 -4.222384\n4.222384 -4.222384 0.000000\nSr Y Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 -0.000000 Nb\n0.762304 0.237696 0.237696 O\n0.237696 0.762304 0.762304 O\n0.762304 0.237696 0.762304 O\n0.237696 0.762304 0.237696 O\n0.762304 0.762304 0.237696 O\n0.237696 0.237696 0.762304 O\n",
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{
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{
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"id": "mp-1233534",
"created_at": "2022-09-04T14:42:47.373286Z",
"structure_string": "Mg1 P4 Br12 O4\n1.0\n7.085401 -0.522056 -0.031964\n-0.856430 10.217991 0.050712\n-0.008315 0.095758 11.218034\nMg P Br O\n1 4 12 4\ndirect\n0.500306 0.996124 0.759771 Mg\n0.375588 0.312735 0.256726 P\n0.626256 0.685372 0.764813 P\n0.926185 0.212193 0.754072 P\n0.095054 0.809079 0.242171 P\n0.768831 0.658266 0.598362 Br\n0.929439 0.968859 0.204114 Br\n0.231220 0.859802 0.415004 Br\n0.656926 0.155317 0.916618 Br\n0.199594 0.357072 0.407877 Br\n0.799431 0.624806 0.909247 Br\n0.360192 0.547319 0.763390 Br\n0.686563 0.131344 0.591125 Br\n0.159594 0.947939 0.728079 Br\n0.200029 0.344829 0.098677 Br\n0.327590 0.835637 0.110720 Br\n0.615592 0.476342 0.250580 Br\n0.594721 0.824903 0.779921 O\n0.972686 0.357653 0.740149 O\n0.432486 0.180727 0.262835 O\n0.979217 0.676179 0.239647 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"P",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-P",
"density": 2.40926742978934,
"density_atomic": 0.02601844770354033,
"volume": 807.1196344716034,
"volume_molar": 23.145657375941635,
"formula_full": "Mg1 P4 Br12 O4",
"formula_reduced": "MgP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -90.63609962,
"energy_per_atom": -4.316004743809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.48009962,
"band_gap": 2.0645,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.254000Z",
"spacegroup": 1
},
{
"id": "mp-1233915",
"created_at": "2022-09-04T14:43:01.219432Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.417565 3.542072 4.994945\n5.023821 -1.749451 5.157728\n4.195015 1.583376 -5.771165\nMg Al H O\n1 4 12 12\ndirect\n0.988787 0.219081 0.782325 Mg\n0.490469 0.822906 0.303500 Al\n0.440060 0.083809 0.627909 Al\n0.983349 0.673350 0.640017 Al\n0.012917 0.368789 0.312793 Al\n0.956608 0.942993 0.499459 H\n0.927768 0.013231 0.228033 H\n0.473579 0.415278 0.823323 H\n0.480987 0.454992 0.205860 H\n0.003164 0.715136 0.326158 H\n0.741209 0.320281 0.367082 H\n0.442558 0.170635 0.296223 H\n0.680876 0.820762 0.766731 H\n0.473288 0.909865 0.972179 H\n0.382598 0.251689 0.086648 H\n0.274214 0.473957 0.268746 H\n0.012436 0.610629 0.985931 H\n0.901334 0.926122 0.586897 O\n0.071917 0.954926 0.374776 O\n0.361675 0.334948 0.620202 O\n0.587253 0.595431 0.349816 O\n0.963228 0.603813 0.358951 O\n0.951754 0.383821 0.562110 O\n0.527365 0.104041 0.443132 O\n0.520161 0.847800 0.589436 O\n0.384827 0.807426 0.970086 O\n0.711393 0.157870 0.024626 O\n0.073394 0.392922 0.112243 O\n0.084513 0.716015 0.975203 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mg",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Mg-O",
"density": 2.259178414963874,
"density_atomic": 0.11731342780003225,
"volume": 247.20102842303982,
"volume_molar": 5.1333772040700225,
"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
"formula_anonymous": "AB4C12D12",
"energy": -173.76439057,
"energy_per_atom": -5.9918755368965515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.52039057,
"band_gap": 4.484500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.345000Z",
"spacegroup": 1
},
{
"id": "mp-1233963",
"created_at": "2022-09-04T14:43:01.197594Z",
"structure_string": "Mg1 Sn8 P4 O18\n1.0\n11.323863 -0.287522 1.577175\n-0.867275 5.512697 5.757525\n2.371101 -2.702185 6.433489\nMg Sn P O\n1 8 4 18\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.113148 0.191977 0.319057 Sn\n0.031433 0.177868 0.794190 Sn\n0.305544 0.523067 0.599191 Sn\n0.375670 0.047004 0.855682 Sn\n0.624330 0.952996 0.144318 Sn\n0.694456 0.476933 0.400809 Sn\n0.968567 0.822132 0.205810 Sn\n0.886852 0.808023 0.680943 Sn\n0.284525 0.923639 0.534026 P\n0.239693 0.598221 0.154063 P\n0.760307 0.401779 0.845937 P\n0.715475 0.076361 0.465974 P\n0.103815 0.617355 0.149153 O\n0.192965 0.729685 0.688380 O\n0.247212 0.020557 0.352804 O\n0.217379 0.578715 0.383406 O\n0.354706 0.761039 0.966571 O\n0.269496 0.040852 0.671777 O\n0.429553 0.894778 0.425425 O\n0.275571 0.422983 0.113527 O\n0.124309 0.348053 0.872752 O\n0.875691 0.651947 0.127248 O\n0.724429 0.577017 0.886473 O\n0.570447 0.105222 0.574575 O\n0.730504 0.959148 0.328223 O\n0.645294 0.238961 0.033429 O\n0.782621 0.421285 0.616594 O\n0.752788 0.979443 0.647196 O\n0.807035 0.270315 0.311620 O\n0.896185 0.382645 0.850847 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Mg",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn",
"density": 4.143948833300824,
"density_atomic": 0.05582191392524365,
"volume": 555.3374619421863,
"volume_molar": 10.788130210054803,
"formula_full": "Mg1 Sn8 P4 O18",
"formula_reduced": "MgSn8(P2O9)2",
"formula_anonymous": "AB4C8D18",
"energy": -210.66470423,
"energy_per_atom": -6.795635620322581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.29870423,
"band_gap": 0.8541999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.069000Z",
"spacegroup": 2
}
]
}