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{
"id": "mp-1077578",
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"structure_string": "Ce2 Ga2 Ag2\n1.0\n-2.326678 3.606099 3.994801\n2.326678 -3.606099 3.994801\n2.326678 3.606099 -3.994801\nCe Ga Ag\n2 2 2\ndirect\n0.068269 0.068269 0.000000 Ce\n0.503838 0.003838 0.500000 Ce\n0.503280 0.700409 0.802872 Ga\n0.897537 0.700409 0.197128 Ga\n0.081156 0.370161 0.710994 Ag\n0.659167 0.370161 0.289006 Ag\n",
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{
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"formula_full": "Li4 Nd3 Ge4",
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{
"id": "mp-1102495",
"created_at": "2022-09-04T14:41:33.214086Z",
"structure_string": "Li4 Pr3 Ge4\n1.0\n4.468317 0.000000 0.000000\n0.000000 6.899446 0.000000\n-2.234159 -3.449723 7.431590\nLi Pr Ge\n4 3 4\ndirect\n0.670836 0.980565 0.341671 Li\n0.329164 0.019435 0.658329 Li\n0.329164 0.638894 0.658329 Li\n0.670836 0.361106 0.341671 Li\n0.000000 0.000000 0.000000 Pr\n0.131284 0.631284 0.262568 Pr\n0.868716 0.368716 0.737432 Pr\n0.500000 0.684036 0.000000 Ge\n0.500000 0.315964 0.000000 Ge\n0.786886 0.786886 0.573771 Ge\n0.213114 0.213114 0.426229 Ge\n",
"nsites": 11,
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"elements": [
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"density": 5.37099668033742,
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"volume": 229.10783303304353,
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"formula_full": "Li4 Pr3 Ge4",
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{
"id": "mp-753429",
"created_at": "2022-09-04T14:43:09.297957Z",
"structure_string": "Li8 Bi4 S14\n1.0\n12.558702 0.000000 0.000000\n0.000000 6.171408 0.000000\n0.000000 4.886563 7.361170\nLi Bi S\n8 4 14\ndirect\n0.612118 0.641579 0.524253 Li\n0.833227 0.288604 0.879751 Li\n0.333227 0.711396 0.620249 Li\n0.112118 0.358421 0.975747 Li\n0.887882 0.641579 0.024253 Li\n0.666773 0.288604 0.379751 Li\n0.166773 0.711396 0.120249 Li\n0.387882 0.358421 0.475747 Li\n0.973353 0.850204 0.359812 Bi\n0.473353 0.149796 0.140188 Bi\n0.526647 0.850204 0.859812 Bi\n0.026647 0.149796 0.640188 Bi\n0.235897 0.097307 0.705261 S\n0.228943 0.703677 0.385050 S\n0.000000 0.000000 0.000000 S\n0.485793 0.312864 0.761560 S\n0.985793 0.687136 0.738440 S\n0.735897 0.902693 0.794739 S\n0.271057 0.703677 0.885050 S\n0.500000 0.000000 0.500000 S\n0.728943 0.296323 0.114950 S\n0.264103 0.097307 0.205261 S\n0.014207 0.312864 0.261560 S\n0.514207 0.687136 0.238440 S\n0.771057 0.296323 0.614950 S\n0.764103 0.902693 0.294739 S\n",
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"elements": [
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"formula_full": "Li8 Bi4 S14",
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},
{
"id": "mp-1111223",
"created_at": "2022-09-04T14:40:35.694809Z",
"structure_string": "K2 Na1 Sm1 Cl6\n1.0\n0.000000 5.426564 5.426564\n5.426564 0.000000 5.426564\n5.426564 5.426564 0.000000\nK Na Sm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sm\n0.752466 0.247534 0.247534 Cl\n0.247534 0.247534 0.752466 Cl\n0.247534 0.752466 0.752466 Cl\n0.247534 0.752466 0.247534 Cl\n0.752466 0.247534 0.752466 Cl\n0.752466 0.752466 0.247534 Cl\n",
"nsites": 10,
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"density_atomic": 0.03128925453433783,
"volume": 319.5985378630762,
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"formula_full": "K2 Na1 Sm1 Cl6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:07.102000Z",
"spacegroup": 225
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{
"id": "mp-1110795",
"created_at": "2022-09-04T14:40:35.453304Z",
"structure_string": "Rb2 Sc1 Ag1 Cl6\n1.0\n0.000000 5.240007 5.240007\n5.240007 0.000000 5.240007\n5.240007 5.240007 0.000000\nRb Sc Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.761397 0.238603 0.238603 Cl\n0.238603 0.238603 0.761397 Cl\n0.238603 0.761397 0.761397 Cl\n0.238603 0.761397 0.238603 Cl\n0.761397 0.238603 0.761397 Cl\n0.761397 0.761397 0.238603 Cl\n",
"nsites": 10,
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"volume": 287.7568012207406,
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"formula_full": "Rb2 Sc1 Ag1 Cl6",
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{
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"structure_string": "Tb7 Co1 I12\n1.0\n5.835301 -7.864507 0.000000\n5.835301 7.864507 0.000000\n-4.764061 0.000000 8.555988\nTb Co I\n7 1 12\ndirect\n0.500000 0.500000 0.500000 Tb\n0.022422 0.092392 0.288953 Tb\n0.092392 0.288953 0.022422 Tb\n0.288953 0.022422 0.092392 Tb\n0.977578 0.907608 0.711047 Tb\n0.907608 0.711047 0.977578 Tb\n0.711047 0.977578 0.907608 Tb\n0.000000 0.000000 0.000000 Co\n0.160887 0.464219 0.387034 I\n0.464219 0.387034 0.160887 I\n0.387034 0.160887 0.464219 I\n0.839113 0.535781 0.612966 I\n0.535781 0.612966 0.839113 I\n0.612966 0.839113 0.535781 I\n0.678256 0.072075 0.225474 I\n0.072075 0.225474 0.678256 I\n0.225474 0.678256 0.072075 I\n0.321744 0.927925 0.774526 I\n0.927925 0.774526 0.321744 I\n0.774526 0.321744 0.927925 I\n",
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{
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"structure_string": "K1 Rb2 Lu1 Cl6\n1.0\n0.000000 5.574647 5.574647\n5.574647 0.000000 5.574647\n5.574647 5.574647 0.000000\nK Rb Lu Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Lu\n0.768720 0.231280 0.231280 Cl\n0.231280 0.231280 0.768720 Cl\n0.231280 0.768720 0.768720 Cl\n0.231280 0.768720 0.231280 Cl\n0.768720 0.231280 0.768720 Cl\n0.768720 0.768720 0.231280 Cl\n",
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{
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{
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{
"id": "mp-1196619",
"created_at": "2022-09-04T14:47:22.597726Z",
"structure_string": "Ir8 Se36 Cl24\n1.0\n-6.293644 6.293644 12.070821\n6.293644 -6.293644 12.070821\n6.293644 6.293644 -12.070821\nIr Se Cl\n8 36 24\ndirect\n0.624886 0.153957 0.748347 Ir\n0.405610 0.876540 0.251653 Ir\n0.626540 0.874886 0.970929 Ir\n0.903957 0.655610 0.029071 Ir\n0.125114 0.096043 0.751653 Ir\n0.344390 0.373460 0.248347 Ir\n0.123460 0.375114 0.529071 Ir\n0.846043 0.594390 0.470929 Ir\n0.692320 0.131248 0.627116 Se\n0.504132 0.065204 0.372884 Se\n0.815204 0.942320 0.061073 Se\n0.881248 0.754132 0.938927 Se\n0.057680 0.118752 0.872884 Se\n0.245868 0.184796 0.127116 Se\n0.934796 0.307680 0.438927 Se\n0.868752 0.495868 0.561073 Se\n0.749217 0.940318 0.523615 Se\n0.416702 0.225602 0.476385 Se\n0.975602 0.999217 0.308900 Se\n0.690318 0.666702 0.691100 Se\n0.000783 0.309682 0.976385 Se\n0.333298 0.024398 0.023615 Se\n0.774398 0.250783 0.191100 Se\n0.059682 0.583298 0.808900 Se\n0.573107 0.826606 0.404853 Se\n0.421753 0.168254 0.595147 Se\n0.918254 0.823107 0.246501 Se\n0.576606 0.671753 0.753499 Se\n0.176893 0.423394 0.095147 Se\n0.328247 0.081746 0.904853 Se\n0.831746 0.426893 0.253499 Se\n0.173394 0.578247 0.746501 Se\n0.592016 0.948379 0.640316 Se\n0.308063 0.951701 0.359684 Se\n0.701701 0.842016 0.143637 Se\n0.698379 0.558063 0.856363 Se\n0.157984 0.301621 0.859684 Se\n0.441937 0.298299 0.140316 Se\n0.048299 0.407984 0.356363 Se\n0.051621 0.691937 0.643637 Se\n0.384577 0.884577 0.500000 Se\n0.634577 0.634577 0.000000 Se\n0.365423 0.365423 0.000000 Se\n0.115423 0.615423 0.500000 Se\n0.572111 0.205216 0.895948 Cl\n0.309269 0.676164 0.104052 Cl\n0.426164 0.822111 0.866895 Cl\n0.955216 0.559269 0.133105 Cl\n0.177889 0.044784 0.604052 Cl\n0.440731 0.573836 0.395948 Cl\n0.323836 0.427889 0.633105 Cl\n0.794784 0.690731 0.366895 Cl\n0.680078 0.364764 0.890452 Cl\n0.474312 0.789626 0.109548 Cl\n0.539626 0.930078 0.815314 Cl\n0.114764 0.724312 0.184686 Cl\n0.069922 0.885236 0.609548 Cl\n0.275688 0.460374 0.390452 Cl\n0.210374 0.319922 0.684686 Cl\n0.635236 0.525688 0.315314 Cl\n0.829632 0.159747 0.929550 Cl\n0.230197 0.900082 0.070450 Cl\n0.650082 0.079632 0.169885 Cl\n0.909747 0.480197 0.830115 Cl\n0.920368 0.090253 0.570450 Cl\n0.519803 0.349918 0.429550 Cl\n0.099918 0.170368 0.330115 Cl\n0.840253 0.769803 0.669885 Cl\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ir",
"Se",
"Cl"
],
"chemical_system": "Cl-Ir-Se",
"density": 4.541994639054052,
"density_atomic": 0.03555557978401939,
"volume": 1912.4986967745328,
"volume_molar": 16.937259346018816,
"formula_full": "Ir8 Se36 Cl24",
"formula_reduced": "Ir2(Se3Cl2)3",
"formula_anonymous": "A2B6C9",
"energy": -295.328958,
"energy_per_atom": -4.343072911764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.600958,
"band_gap": 1.5989000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.69e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.163000Z",
"spacegroup": 88
},
{
"id": "mp-1212584",
"created_at": "2022-09-04T14:40:32.484096Z",
"structure_string": "K8 V4 Cu4 S8\n1.0\n5.508451 0.000000 0.000000\n2.754226 6.923912 0.000000\n2.754226 0.000000 20.707958\nK V Cu S\n8 4 4 8\ndirect\n0.677859 0.269781 0.598446 K\n0.723695 0.730219 0.598446 K\n0.052360 0.269781 0.401554 K\n0.072141 0.230219 0.901554 K\n0.546086 0.730219 0.401554 K\n0.026305 0.769781 0.901554 K\n0.697640 0.230219 0.098446 K\n0.203914 0.769781 0.098446 K\n0.875000 0.250000 0.250000 V\n0.875000 0.750000 0.250000 V\n0.875000 0.250000 0.750000 V\n0.375000 0.750000 0.750000 V\n0.375000 0.250000 0.250000 Cu\n0.375000 0.750000 0.250000 Cu\n0.375000 0.250000 0.750000 Cu\n0.875000 0.750000 0.750000 Cu\n0.177565 0.250964 0.164380 S\n0.658055 0.749036 0.164380 S\n0.571471 0.250964 0.835620 S\n0.572435 0.249036 0.335620 S\n0.592909 0.749036 0.835620 S\n0.091945 0.750964 0.335620 S\n0.178529 0.249036 0.664380 S\n0.157091 0.750964 0.664380 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"V",
"Cu",
"S"
],
"chemical_system": "Cu-K-S-V",
"density": 2.1597806583309533,
"density_atomic": 0.03038735756258532,
"volume": 789.8021389510418,
"volume_molar": 19.81791522213439,
"formula_full": "K8 V4 Cu4 S8",
"formula_reduced": "K2VCuS2",
"formula_anonymous": "ABC2D2",
"energy": -104.23228124000002,
"energy_per_atom": -4.343011718333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.20828124,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.911142,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.776000Z",
"spacegroup": 70
}
]
}