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{
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{
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{
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"structure_string": "Ac2 O3\n1.0\n2.050283 -3.551194 0.000000\n2.050283 3.551194 0.000000\n0.000000 0.000000 6.378450\nAc O\n2 3\ndirect\n0.666667 0.333333 0.753360 Ac\n0.333333 0.666667 0.246640 Ac\n0.666667 0.333333 0.356273 O\n0.333333 0.666667 0.643727 O\n0.000000 0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:41:15.969217Z",
"structure_string": "Sc4 H10\n1.0\n3.360491 0.000000 0.000000\n0.000000 5.774352 0.000000\n0.000000 0.000000 6.050179\nSc H\n4 10\ndirect\n0.500000 0.910763 0.000000 Sc\n0.000000 0.423226 0.000000 Sc\n0.000000 0.089237 0.500000 Sc\n0.500000 0.576774 0.500000 Sc\n0.500000 0.244471 0.500000 H\n0.500000 0.894193 0.659843 H\n0.500000 0.894193 0.340157 H\n0.000000 0.105807 0.840157 H\n0.000000 0.105807 0.159843 H\n0.000000 0.439032 0.658095 H\n0.000000 0.439032 0.341905 H\n0.000000 0.755529 0.000000 H\n0.500000 0.560968 0.841905 H\n0.500000 0.560968 0.158095 H\n",
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{
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"structure_string": "Ge6 Pb6 O20\n1.0\n7.407460 0.000000 0.000000\n-2.466307 9.176105 0.000000\n-2.464128 -4.590354 7.946036\nGe Pb O\n6 6 20\ndirect\n0.846765 0.604296 0.131427 Ge\n0.979032 0.132600 0.263539 Ge\n0.243012 0.264856 0.602938 Ge\n0.153791 0.396817 0.867365 Ge\n0.021662 0.868553 0.735265 Ge\n0.757776 0.736420 0.395746 Ge\n0.490882 0.163539 0.303501 Pb\n0.794446 0.304867 0.532386 Pb\n0.327161 0.533089 0.162272 Pb\n0.510016 0.837874 0.695228 Pb\n0.205850 0.695967 0.467053 Pb\n0.672749 0.467816 0.836478 Pb\n0.720569 0.698417 0.232835 O\n0.953703 0.233647 0.068328 O\n0.022443 0.069510 0.697354 O\n0.280539 0.303086 0.765724 O\n0.046963 0.767481 0.930500 O\n0.978340 0.931705 0.301479 O\n0.963840 0.495921 0.248595 O\n0.213460 0.249634 0.254639 O\n0.468593 0.255640 0.495019 O\n0.035931 0.504548 0.750639 O\n0.787052 0.751404 0.744446 O\n0.532169 0.745404 0.503957 O\n0.654345 0.471992 0.107897 O\n0.762966 0.109138 0.419426 O\n0.182830 0.420575 0.470604 O\n0.346100 0.529382 0.890765 O\n0.237771 0.891967 0.579429 O\n0.818029 0.580640 0.527933 O\n0.579916 0.993100 0.008179 O\n0.411294 0.990109 0.009056 O\n",
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{
"id": "mp-1018768",
"created_at": "2022-09-04T14:41:15.977067Z",
"structure_string": "Li3 La1 Bi2\n1.0\n2.386416 -4.133394 0.000000\n2.386416 4.133394 0.000000\n0.000000 0.000000 7.570649\nLi La Bi\n3 1 2\ndirect\n0.666667 0.333333 0.352647 Li\n0.333333 0.666667 0.647353 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.746324 Bi\n0.333333 0.666667 0.253676 Bi\n",
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{
"id": "mp-1234090",
"created_at": "2022-09-04T14:41:15.980258Z",
"structure_string": "Rb2 Ba8 Mg1 Sb6 O2\n1.0\n8.369771 0.248897 -4.149963\n-1.669212 8.205410 -4.149963\n-0.139574 -0.176104 10.868377\nRb Ba Mg Sb O\n2 8 1 6 2\ndirect\n0.997988 0.013487 0.000000 Rb\n0.513487 0.497988 0.000000 Rb\n0.505872 0.699198 0.713505 Ba\n0.199198 0.005872 0.713505 Ba\n0.792367 0.985693 0.286495 Ba\n0.964254 0.464254 0.625466 Ba\n0.485693 0.292367 0.286495 Ba\n0.699928 0.199928 0.695555 Ba\n0.004373 0.504373 0.304445 Ba\n0.338788 0.838788 0.374534 Ba\n0.177464 0.677464 0.000000 Mg\n0.888551 0.621182 0.000000 Sb\n0.641201 0.141201 0.000000 Sb\n0.121182 0.388551 0.000000 Sb\n0.372401 0.872401 0.000000 Sb\n0.251760 0.251760 0.500000 Sb\n0.751760 0.751760 0.500000 Sb\n0.733871 0.233871 0.481154 O\n0.252718 0.752718 0.518846 O\n",
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{
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{
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"structure_string": "Ta6 Si12 N22\n1.0\n9.699488 0.000000 0.000000\n0.000000 9.699488 0.000000\n0.000000 0.000000 4.815769\nTa Si N\n6 12 22\ndirect\n0.326340 0.826340 0.945556 Ta\n0.673660 0.173660 0.945556 Ta\n0.173660 0.326340 0.945556 Ta\n0.826340 0.673660 0.945556 Ta\n0.500000 0.500000 0.004337 Ta\n0.000000 0.000000 0.004337 Ta\n0.404028 0.314064 0.527957 Si\n0.595972 0.685936 0.527957 Si\n0.095972 0.814064 0.527957 Si\n0.904028 0.185936 0.527957 Si\n0.314064 0.595972 0.527957 Si\n0.685936 0.404028 0.527957 Si\n0.814064 0.904028 0.527957 Si\n0.185936 0.095972 0.527957 Si\n0.872481 0.372481 0.028231 Si\n0.127519 0.627519 0.028231 Si\n0.627519 0.872481 0.028231 Si\n0.372481 0.127519 0.028231 Si\n0.312888 0.441292 0.699564 N\n0.687112 0.558708 0.699564 N\n0.187112 0.941292 0.699564 N\n0.812888 0.058708 0.699564 N\n0.441292 0.687112 0.699564 N\n0.558708 0.312888 0.699564 N\n0.941292 0.812888 0.699564 N\n0.058708 0.187112 0.699564 N\n0.392161 0.300180 0.172790 N\n0.607839 0.699820 0.172790 N\n0.107839 0.800180 0.172790 N\n0.892161 0.199820 0.172790 N\n0.300180 0.607839 0.172790 N\n0.699820 0.392161 0.172790 N\n0.800180 0.892161 0.172790 N\n0.199820 0.107839 0.172790 N\n0.823335 0.323335 0.694497 N\n0.176665 0.676665 0.694497 N\n0.676665 0.823335 0.694497 N\n0.323335 0.176665 0.694497 N\n0.500000 0.000000 0.026394 N\n0.000000 0.500000 0.026394 N\n",
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{
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"structure_string": "Ti5 Fe11 O24\n1.0\n5.166010 0.000000 0.000000\n0.008310 5.591019 0.000000\n0.049925 1.483335 14.992354\nTi Fe O\n5 11 24\ndirect\n0.498291 0.791330 0.821331 Ti\n0.506880 0.207318 0.674557 Ti\n0.997707 0.705763 0.429412 Ti\n0.503733 0.794299 0.320927 Ti\n0.998441 0.292645 0.074735 Ti\n0.001020 0.706653 0.926017 Fe\n0.004314 0.290208 0.822465 Fe\n0.498757 0.205825 0.925316 Fe\n0.995912 0.709441 0.675829 Fe\n0.999309 0.292831 0.575054 Fe\n0.499438 0.214939 0.426673 Fe\n0.503029 0.792171 0.573796 Fe\n0.004133 0.284731 0.322697 Fe\n0.994643 0.708668 0.176661 Fe\n0.498069 0.211084 0.176973 Fe\n0.501291 0.788419 0.073007 Fe\n0.320743 0.510411 0.874846 O\n0.849031 0.343242 0.957492 O\n0.632542 0.148249 0.797566 O\n0.206969 0.988316 0.878203 O\n0.177161 0.342726 0.697410 O\n0.655135 0.853829 0.952115 O\n0.347277 0.162553 0.547251 O\n0.829319 0.660264 0.804446 O\n0.802853 0.015181 0.625514 O\n0.363859 0.847570 0.707550 O\n0.132983 0.654892 0.542017 O\n0.688192 0.477733 0.630509 O\n0.315789 0.514559 0.374430 O\n0.847562 0.353762 0.450519 O\n0.627219 0.144285 0.300632 O\n0.201386 0.972947 0.380653 O\n0.672013 0.850604 0.447005 O\n0.150686 0.334985 0.196387 O\n0.829181 0.662227 0.301397 O\n0.328219 0.152443 0.047715 O\n0.800115 0.024320 0.118767 O\n0.371785 0.844362 0.203048 O\n0.155855 0.647789 0.047814 O\n0.689153 0.496425 0.121260 O\n",
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"id": "mp-1044883",
"created_at": "2022-09-04T14:41:15.994456Z",
"structure_string": "La2 Mg2 Ti2 Cr2 O12\n1.0\n5.505276 0.000000 0.000000\n0.000000 5.370028 0.000000\n0.000000 5.359387 7.710195\nLa Mg Ti Cr O\n2 2 2 2 12\ndirect\n0.213476 0.742425 0.250456 La\n0.786524 0.742425 0.750456 La\n0.703259 0.265140 0.252035 Mg\n0.296741 0.265140 0.752035 Mg\n0.256379 0.502181 0.998814 Ti\n0.743621 0.502181 0.498814 Ti\n0.248873 0.999106 0.500848 Cr\n0.751127 0.999106 0.000848 Cr\n0.706350 0.177327 0.747129 O\n0.468685 0.731701 0.046766 O\n0.473273 0.332378 0.449067 O\n0.948232 0.628220 0.058048 O\n0.941313 0.250565 0.443492 O\n0.228533 0.870959 0.753343 O\n0.293650 0.177327 0.247129 O\n0.531315 0.731701 0.546766 O\n0.526727 0.332378 0.949067 O\n0.051768 0.628220 0.558048 O\n0.058687 0.250565 0.943492 O\n0.771467 0.870959 0.253343 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-La-Mg-O-Ti",
"density": 5.23163178519203,
"density_atomic": 0.08774229442190377,
"volume": 227.94024400400508,
"volume_molar": 6.8634411713043235,
"formula_full": "La2 Mg2 Ti2 Cr2 O12",
"formula_reduced": "LaMgTiCrO6",
"formula_anonymous": "ABCDE6",
"energy": -171.64785478,
"energy_per_atom": -8.582392739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.40585478,
"band_gap": 2.277100000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0002758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.096000Z",
"spacegroup": 7
},
{
"id": "mp-23215",
"created_at": "2022-09-04T14:41:16.093006Z",
"structure_string": "Th2 Cl8\n1.0\n-4.279856 4.279856 3.854267\n4.279856 -4.279856 3.854267\n4.279856 4.279856 -3.854267\nTh Cl\n2 8\ndirect\n0.250000 0.750000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.929716 0.242713 0.312997 Cl\n0.866719 0.679716 0.187003 Cl\n0.383281 0.070284 0.312997 Cl\n0.320284 0.507287 0.187003 Cl\n0.320284 0.133281 0.812997 Cl\n0.757287 0.070284 0.687003 Cl\n0.929716 0.616719 0.687003 Cl\n0.492713 0.679716 0.812997 Cl\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Th",
"Cl"
],
"chemical_system": "Cl-Th",
"density": 4.396594840163366,
"density_atomic": 0.035411139162721206,
"volume": 282.3970150761888,
"volume_molar": 17.00634574992651,
"formula_full": "Th2 Cl8",
"formula_reduced": "ThCl4",
"formula_anonymous": "AB4",
"energy": -56.07050559999999,
"energy_per_atom": -5.607050559999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.1585056,
"band_gap": 3.6672,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.986000Z",
"spacegroup": 141
}
]
}