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{
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{
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{
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{
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{
"id": "mp-554353",
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"structure_string": "Ti4 S16 N20 Cl20\n1.0\n16.962879 0.000000 0.000000\n0.000000 6.993218 0.000000\n0.000000 1.694925 11.226593\nTi S N Cl\n4 16 20 20\ndirect\n0.018135 0.618424 0.838605 Ti\n0.518135 0.381576 0.661395 Ti\n0.981865 0.381576 0.161395 Ti\n0.481865 0.618424 0.338605 Ti\n0.228817 0.024253 0.976811 S\n0.652285 0.163234 0.128549 S\n0.152285 0.836766 0.371451 S\n0.235291 0.631269 0.566408 S\n0.111677 0.125742 0.513016 S\n0.847715 0.163234 0.628549 S\n0.347715 0.836766 0.871451 S\n0.764709 0.368731 0.433592 S\n0.771183 0.975747 0.023189 S\n0.271183 0.024253 0.476811 S\n0.264709 0.631269 0.066408 S\n0.611677 0.874258 0.986984 S\n0.388323 0.125742 0.013016 S\n0.888323 0.874258 0.486984 S\n0.735291 0.368731 0.933592 S\n0.728817 0.975747 0.523189 S\n0.298450 0.158612 0.035020 N\n0.724173 0.173515 0.416089 N\n0.701550 0.841388 0.964980 N\n0.234289 0.957738 0.357293 N\n0.275827 0.826485 0.583911 N\n0.832086 0.365103 0.528394 N\n0.332086 0.634897 0.971606 N\n0.734289 0.042262 0.142707 N\n0.775827 0.173515 0.916089 N\n0.413709 0.953942 0.947464 N\n0.201550 0.158612 0.535020 N\n0.765711 0.042262 0.642707 N\n0.224173 0.826485 0.083911 N\n0.086291 0.953942 0.447464 N\n0.667914 0.365103 0.028394 N\n0.167914 0.634897 0.471606 N\n0.586291 0.046058 0.052536 N\n0.913709 0.046058 0.552536 N\n0.265711 0.957738 0.857293 N\n0.798450 0.841388 0.464980 N\n0.149122 0.502064 0.859063 Cl\n0.975571 0.305400 0.954418 Cl\n0.887545 0.716632 0.829249 Cl\n0.505915 0.503984 0.835177 Cl\n0.494085 0.496016 0.164823 Cl\n0.649122 0.497936 0.640937 Cl\n0.387545 0.283368 0.670751 Cl\n0.937126 0.076509 0.226494 Cl\n0.524429 0.305400 0.454418 Cl\n0.062874 0.923491 0.773506 Cl\n0.024429 0.694600 0.045582 Cl\n0.612455 0.716632 0.329249 Cl\n0.350878 0.502064 0.359063 Cl\n0.005915 0.496016 0.664823 Cl\n0.562874 0.076509 0.726494 Cl\n0.437126 0.923491 0.273506 Cl\n0.994085 0.503984 0.335177 Cl\n0.112455 0.283368 0.170751 Cl\n0.850878 0.497936 0.140937 Cl\n0.475571 0.694600 0.545582 Cl\n",
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{
"id": "mp-1220900",
"created_at": "2022-09-04T14:45:53.189717Z",
"structure_string": "Na1 La9 Ge6 O26\n1.0\n4.990449 -8.643710 0.000000\n4.990449 8.643710 0.000000\n0.000000 0.000000 7.318298\nNa La Ge O\n1 9 6 26\ndirect\n0.000000 0.000000 0.494133 Na\n0.333333 0.666667 0.998593 La\n0.333333 0.666667 0.500589 La\n0.000000 0.000000 0.001502 La\n0.903144 0.564774 0.748857 La\n0.435226 0.338369 0.748857 La\n0.661631 0.096856 0.748857 La\n0.426378 0.101394 0.250748 La\n0.898606 0.324984 0.250748 La\n0.675016 0.573622 0.250748 La\n0.039566 0.303277 0.747290 Ge\n0.696723 0.736289 0.747290 Ge\n0.263711 0.960434 0.747290 Ge\n0.293781 0.358366 0.248815 Ge\n0.641634 0.935415 0.248815 Ge\n0.064585 0.706219 0.248815 Ge\n0.159918 0.508636 0.748947 O\n0.491364 0.651282 0.748947 O\n0.348718 0.840082 0.748947 O\n0.181724 0.158040 0.242505 O\n0.841960 0.023684 0.242505 O\n0.976316 0.818276 0.242505 O\n0.194280 0.465924 0.250227 O\n0.534076 0.728357 0.250227 O\n0.271643 0.805720 0.250227 O\n0.146679 0.207709 0.759842 O\n0.792291 0.938970 0.759842 O\n0.061030 0.853321 0.759842 O\n0.913903 0.240811 0.940678 O\n0.759189 0.673092 0.940678 O\n0.326908 0.086097 0.940678 O\n0.419317 0.430732 0.441235 O\n0.569268 0.988585 0.441235 O\n0.011415 0.580683 0.441235 O\n0.422385 0.433784 0.058228 O\n0.566216 0.988601 0.058228 O\n0.011399 0.577615 0.058228 O\n0.908117 0.250440 0.562956 O\n0.749560 0.657677 0.562956 O\n0.342323 0.091883 0.562956 O\n0.666667 0.333333 0.753649 O\n0.666667 0.333333 0.250542 O\n",
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{
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{
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{
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"structure_string": "Li4 Zn4 Cl12 O12\n1.0\n6.821108 0.000000 0.000000\n0.000000 7.263290 0.000000\n0.000000 0.000000 15.540410\nLi Zn Cl O\n4 4 12 12\ndirect\n0.976115 0.250000 0.800351 Li\n0.476115 0.250000 0.699649 Li\n0.023885 0.750000 0.199649 Li\n0.523885 0.750000 0.300351 Li\n0.700361 0.250000 0.319679 Zn\n0.200361 0.250000 0.180321 Zn\n0.299639 0.750000 0.680321 Zn\n0.799639 0.750000 0.819679 Zn\n0.854073 0.250000 0.187544 Cl\n0.354073 0.250000 0.312456 Cl\n0.145927 0.750000 0.812456 Cl\n0.645927 0.750000 0.687544 Cl\n0.767464 0.981482 0.387783 Cl\n0.267464 0.518518 0.112217 Cl\n0.232536 0.481482 0.612217 Cl\n0.732536 0.018518 0.887783 Cl\n0.232536 0.018518 0.612217 Cl\n0.732536 0.481482 0.887783 Cl\n0.767464 0.518518 0.387783 Cl\n0.267464 0.981482 0.112217 Cl\n0.709258 0.250000 0.770536 O\n0.209258 0.250000 0.729464 O\n0.290742 0.750000 0.229464 O\n0.790742 0.750000 0.270536 O\n0.739468 0.164957 0.586542 O\n0.239468 0.335043 0.913458 O\n0.260532 0.664957 0.413458 O\n0.760532 0.835043 0.086542 O\n0.260532 0.835043 0.413458 O\n0.760532 0.664957 0.086542 O\n0.739468 0.335043 0.586542 O\n0.239468 0.164957 0.913458 O\n",
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{
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"structure_string": "La2 Mg2 Fe2 Cu2 O12\n1.0\n5.391963 0.000021 0.000418\n0.000013 5.219069 -0.118438\n0.000614 -0.164316 8.059729\nLa Mg Fe Cu O\n2 2 2 2 12\ndirect\n0.041138 0.984305 0.255053 La\n0.458982 0.484264 0.755015 La\n0.556765 0.535734 0.245094 Mg\n0.943329 0.035808 0.745095 Mg\n0.506100 0.005547 0.004167 Fe\n0.993936 0.505400 0.504198 Fe\n0.497306 0.990009 0.505082 Cu\n0.002419 0.490526 0.004440 Cu\n0.018448 0.643034 0.724219 O\n0.200786 0.201685 0.932544 O\n0.205293 0.187839 0.557860 O\n0.294665 0.688191 0.057716 O\n0.299245 0.701340 0.432694 O\n0.481492 0.143086 0.224099 O\n0.544665 0.925458 0.773229 O\n0.730528 0.254152 0.566397 O\n0.746794 0.271957 0.936732 O\n0.753237 0.771790 0.436861 O\n0.769479 0.754404 0.066313 O\n0.955394 0.425469 0.273189 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-La-Mg-O",
"density": 5.546229746103196,
"density_atomic": 0.08822071880614359,
"volume": 226.7041152084472,
"volume_molar": 6.826220463282628,
"formula_full": "La2 Mg2 Fe2 Cu2 O12",
"formula_reduced": "LaMgFeCuO6",
"formula_anonymous": "ABCDE6",
"energy": -140.86799288,
"energy_per_atom": -7.043399644,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.11199288,
"band_gap": 0.0732999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9983074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.049000Z",
"spacegroup": 7
},
{
"id": "mp-734711",
"created_at": "2022-09-04T14:45:53.206770Z",
"structure_string": "K4 P8 Pt2 Cl2 O22\n1.0\n8.840354 0.000000 0.000000\n3.733554 9.054758 0.000000\n1.731137 3.650998 9.012843\nK P Pt Cl O\n4 8 2 2 22\ndirect\n0.673894 0.247820 0.213863 K\n0.326106 0.752180 0.786137 K\n0.219751 0.964836 0.121453 K\n0.780249 0.035164 0.878547 K\n0.238864 0.531005 0.252519 P\n0.761136 0.468995 0.747481 P\n0.381448 0.297413 0.822177 P\n0.618552 0.702587 0.177823 P\n0.837328 0.720397 0.790508 P\n0.162672 0.279603 0.209492 P\n0.822497 0.835667 0.276361 P\n0.177503 0.164333 0.723639 P\n0.046430 0.616912 0.424330 Pt\n0.953570 0.383088 0.575670 Pt\n0.136094 0.767979 0.486440 Cl\n0.863906 0.232021 0.513560 Cl\n0.234635 0.680005 0.123084 O\n0.765365 0.319995 0.876916 O\n0.384251 0.403765 0.335042 O\n0.615749 0.596235 0.664958 O\n0.126708 0.454233 0.199494 O\n0.873292 0.545767 0.800506 O\n0.218575 0.254801 0.806528 O\n0.781425 0.745199 0.193472 O\n0.506197 0.264858 0.703410 O\n0.493803 0.735142 0.296590 O\n0.308108 0.467774 0.813884 O\n0.691892 0.532226 0.186116 O\n0.686892 0.846115 0.719450 O\n0.313108 0.153885 0.280550 O\n0.966823 0.730526 0.857618 O\n0.033177 0.269474 0.142382 O\n0.709606 0.874193 0.395958 O\n0.290394 0.125807 0.604042 O\n0.905422 0.946644 0.167405 O\n0.094578 0.053356 0.832595 O\n0.438715 0.181831 0.979276 O\n0.561285 0.818169 0.020724 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"K",
"P",
"Pt",
"Cl",
"O"
],
"chemical_system": "Cl-K-O-P-Pt",
"density": 2.801679578179978,
"density_atomic": 0.052671451529621556,
"volume": 721.453441977566,
"volume_molar": 11.433405735198406,
"formula_full": "K4 P8 Pt2 Cl2 O22",
"formula_reduced": "K2P4PtClO11",
"formula_anonymous": "ABC2D4E11",
"energy": -249.69635429000004,
"energy_per_atom": -6.570956691842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.35435429,
"band_gap": 0.6323000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.002000Z",
"spacegroup": 2
},
{
"id": "mp-571435",
"created_at": "2022-09-04T14:45:53.211667Z",
"structure_string": "Hg4 H20 C6 N2 Cl10\n1.0\n6.386135 0.000000 0.000000\n-1.551545 10.135106 0.000000\n-2.805768 -1.261505 10.677082\nHg H C N Cl\n4 20 6 2 10\ndirect\n0.080182 0.891302 0.164470 Hg\n0.312597 0.128087 0.569116 Hg\n0.687403 0.871913 0.430884 Hg\n0.919818 0.108698 0.835530 Hg\n0.737973 0.404280 0.414821 H\n0.448111 0.271661 0.031698 H\n0.272007 0.642172 0.922527 H\n0.727993 0.357828 0.077473 H\n0.157484 0.720265 0.663536 H\n0.895043 0.449584 0.305920 H\n0.338860 0.805573 0.879256 H\n0.559943 0.492476 0.706799 H\n0.551889 0.728339 0.968302 H\n0.104957 0.550416 0.694080 H\n0.684900 0.555349 0.868948 H\n0.414879 0.454288 0.822193 H\n0.315100 0.444651 0.131052 H\n0.661140 0.194427 0.120744 H\n0.455943 0.279364 0.248802 H\n0.262027 0.595720 0.585179 H\n0.585121 0.545712 0.177807 H\n0.842516 0.279735 0.336464 H\n0.440057 0.507524 0.293201 H\n0.544057 0.720636 0.751198 H\n0.604094 0.288727 0.104624 C\n0.395906 0.711273 0.895376 C\n0.223126 0.627765 0.671900 C\n0.776874 0.372235 0.328100 C\n0.469730 0.470672 0.205067 C\n0.530270 0.529328 0.794933 C\n0.430521 0.651919 0.776285 N\n0.569479 0.348081 0.223715 N\n0.327515 0.329544 0.471203 Cl\n0.005561 0.657172 0.127002 Cl\n0.109825 0.122500 0.152522 Cl\n0.592490 0.913576 0.208781 Cl\n0.672485 0.670456 0.528797 Cl\n0.890175 0.877500 0.847478 Cl\n0.407510 0.086424 0.791219 Cl\n0.994439 0.342828 0.872998 Cl\n0.805958 0.102710 0.559946 Cl\n0.194042 0.897290 0.440054 Cl\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Hg-N",
"density": 3.068767679688778,
"density_atomic": 0.060775749306792,
"volume": 691.0651119739676,
"volume_molar": 9.908788996743795,
"formula_full": "Hg4 H20 C6 N2 Cl10",
"formula_reduced": "Hg2H10C3NCl5",
"formula_anonymous": "AB2C3D5E10",
"energy": -182.36834584,
"energy_per_atom": -4.342103472380952,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -175.50634584,
"band_gap": 2.7987,
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"total_magnetization": 0.0009681,
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"updated_at": "2021-11-28T01:37:13.888000Z",
"spacegroup": 2
}
]
}