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{
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{
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{
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{
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"structure_string": "Ca1 Gd1 Al1 O4\n1.0\n-1.847496 1.847496 5.983490\n1.847496 -1.847496 5.983490\n1.847496 1.847496 -5.983490\nCa Gd Al O\n1 1 1 4\ndirect\n0.642871 0.642871 0.000000 Ca\n0.357805 0.357805 0.000000 Gd\n0.005618 0.005618 0.000000 Al\n0.832842 0.832842 0.000000 O\n0.168855 0.168855 0.000000 O\n0.496004 0.996004 0.500000 O\n0.996004 0.496004 0.500000 O\n",
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{
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"structure_string": "V6 O5 F19\n1.0\n5.338670 0.000000 0.000000\n-0.083447 5.483304 0.000000\n-0.006751 -2.725678 14.566661\nV O F\n6 5 19\ndirect\n0.965883 0.036812 0.996705 V\n0.558046 0.804304 0.660750 V\n0.991133 0.649682 0.332667 V\n0.460193 0.533629 0.003341 V\n0.054383 0.356299 0.672369 V\n0.474375 0.125057 0.336117 V\n0.294541 0.894902 0.356314 O\n0.231049 0.725197 0.018432 O\n0.788482 0.261237 0.981585 O\n0.285953 0.563749 0.687927 O\n0.785614 0.602246 0.641964 O\n0.202697 0.377741 0.358640 F\n0.272928 0.242685 0.028725 F\n0.705833 0.450141 0.309563 F\n0.092386 0.937347 0.885406 F\n0.402078 0.772296 0.553167 F\n0.095412 0.594210 0.217614 F\n0.563061 0.894757 0.781663 F\n0.927523 0.750418 0.450501 F\n0.596728 0.571986 0.114429 F\n0.207776 0.081025 0.693187 F\n0.711445 0.091217 0.644196 F\n0.779280 0.940356 0.307970 F\n0.437053 0.406099 0.884500 F\n0.056638 0.263239 0.551533 F\n0.420706 0.116641 0.217941 F\n0.901178 0.405931 0.780237 F\n0.592327 0.253098 0.446637 F\n0.929639 0.030322 0.115249 F\n0.715656 0.767375 0.970669 F\n",
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{
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"structure_string": "Na4 Co12 O16\n1.0\n6.065286 0.000000 0.000000\n0.000000 6.065286 0.000000\n0.000000 0.000000 8.648664\nNa Co O\n4 12 16\ndirect\n0.755726 0.000000 0.750000 Na\n0.000000 0.755726 0.000000 Na\n0.000000 0.244274 0.500000 Na\n0.244274 0.000000 0.250000 Na\n0.500000 0.751472 0.000000 Co\n0.500000 0.250939 0.000000 Co\n0.500000 0.749061 0.500000 Co\n0.500000 0.248528 0.500000 Co\n0.739097 0.000000 0.250000 Co\n0.751472 0.500000 0.750000 Co\n0.749061 0.500000 0.250000 Co\n0.000000 0.739097 0.500000 Co\n0.000000 0.260903 0.000000 Co\n0.250939 0.500000 0.750000 Co\n0.248528 0.500000 0.250000 Co\n0.260903 0.000000 0.750000 Co\n0.477295 0.729049 0.756958 O\n0.477295 0.270951 0.743042 O\n0.724658 0.021991 0.020120 O\n0.724658 0.978009 0.479880 O\n0.729049 0.477295 0.993042 O\n0.729049 0.522705 0.506958 O\n0.021991 0.724658 0.729880 O\n0.021991 0.275342 0.770120 O\n0.978009 0.724658 0.270120 O\n0.978009 0.275342 0.229880 O\n0.270951 0.522705 0.493042 O\n0.270951 0.477295 0.006958 O\n0.275342 0.021991 0.979880 O\n0.275342 0.978009 0.520120 O\n0.522705 0.729049 0.243042 O\n0.522705 0.270951 0.256958 O\n",
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{
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{
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"structure_string": "Zn4 Cr2 W2 O12\n1.0\n2.593437 -2.646961 3.706923\n2.911050 -2.624605 -3.917583\n5.594652 5.195174 -0.213514\nZn Cr W O\n4 2 2 12\ndirect\n0.006177 0.496057 0.234988 Zn\n0.508521 0.974223 0.727163 Zn\n0.507516 0.058997 0.267854 Zn\n0.010770 0.563940 0.770017 Zn\n0.509068 0.504658 0.991332 Cr\n0.007257 0.003472 0.489801 Cr\n0.507785 0.506320 0.493455 W\n0.008659 0.010965 0.992317 W\n0.183894 0.687868 0.046425 O\n0.686717 0.183972 0.550212 O\n0.199937 0.318158 0.419893 O\n0.704231 0.812893 0.922008 O\n0.633355 0.488212 0.244426 O\n0.138994 0.994555 0.741611 O\n0.323960 0.819558 0.425766 O\n0.830559 0.321872 0.931558 O\n0.874725 0.002196 0.239809 O\n0.384027 0.516504 0.738985 O\n0.319418 0.193504 0.056034 O\n0.821102 0.686238 0.558667 O\n",
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"id": "mp-1233991",
"created_at": "2022-09-04T14:40:20.455072Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.462524 -0.130398 -0.077612\n4.151129 7.529079 -0.068589\n4.162704 2.450410 7.145068\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.744936 0.140675 0.360242 Mg\n0.152889 0.152413 0.143533 Fe\n0.341760 0.363301 0.348184 Fe\n0.643699 0.637573 0.646414 Fe\n0.015609 0.002937 0.996002 Ni\n0.489198 0.511819 0.502340 Ni\n0.858277 0.852344 0.862833 Sb\n0.043460 0.740311 0.460843 P\n0.458016 0.039243 0.750841 P\n0.745696 0.454674 0.045683 P\n0.254608 0.548024 0.942865 P\n0.561121 0.946758 0.256723 P\n0.931357 0.249118 0.546763 P\n0.104165 0.296526 0.490372 O\n0.321773 0.517945 0.091207 O\n0.017242 0.916252 0.283146 O\n0.562775 0.090340 0.313389 O\n0.997350 0.813754 0.619593 O\n0.246696 0.607097 0.433321 O\n0.260759 0.060400 0.896798 O\n0.478041 0.223138 0.584027 O\n0.172889 0.407725 0.977887 O\n0.601771 0.429701 0.247439 O\n0.093195 0.754214 0.928600 O\n0.395760 0.007619 0.196604 O\n0.603706 0.995350 0.843298 O\n0.896856 0.254947 0.068269 O\n0.401845 0.577216 0.743510 O\n0.814778 0.609946 0.015658 O\n0.578531 0.749382 0.404609 O\n0.760861 0.927330 0.088715 O\n0.737515 0.403558 0.579066 O\n0.935023 0.178634 0.410821 O\n0.522286 0.882665 0.677715 O\n0.928464 0.087688 0.747831 O\n0.677821 0.505006 0.890627 O\n0.899272 0.650318 0.518297 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Fe",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Mg-Ni-O-P-Sb",
"density": 3.595471158674168,
"density_atomic": 0.08004876616403515,
"volume": 462.21824236715855,
"volume_molar": 7.523090046958985,
"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
"formula_reduced": "MgFe3Ni2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -278.84030649,
"energy_per_atom": -7.536224499729729,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.50230649,
"band_gap": 1.5238999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.663000Z",
"spacegroup": 1
},
{
"id": "mp-1197256",
"created_at": "2022-09-04T14:40:17.158377Z",
"structure_string": "K8 Ti4 Si12 O40\n1.0\n7.204092 0.000000 0.000000\n0.000000 10.001653 0.000000\n0.000000 0.000000 13.007894\nK Ti Si O\n8 4 12 40\ndirect\n0.340517 0.780610 0.125931 K\n0.840517 0.719390 0.874069 K\n0.659483 0.280610 0.374069 K\n0.159483 0.219390 0.625931 K\n0.782984 0.561303 0.585127 K\n0.282984 0.938697 0.414873 K\n0.217016 0.061303 0.914873 K\n0.717016 0.438697 0.085127 K\n0.238393 0.549545 0.708486 Ti\n0.738393 0.950455 0.291514 Ti\n0.761607 0.049545 0.791514 Ti\n0.261607 0.450455 0.208486 Ti\n0.489187 0.822661 0.676121 Si\n0.989187 0.677339 0.323879 Si\n0.510813 0.322661 0.823879 Si\n0.010813 0.177339 0.176121 Si\n0.765526 0.967371 0.549610 Si\n0.265526 0.532629 0.450390 Si\n0.234474 0.467371 0.950390 Si\n0.734474 0.032629 0.049610 Si\n0.920892 0.359338 0.832063 Si\n0.420892 0.140662 0.167937 Si\n0.079108 0.859338 0.667937 Si\n0.579108 0.640662 0.332063 Si\n0.256184 0.578938 0.859071 O\n0.756184 0.921062 0.140929 O\n0.743816 0.078938 0.640929 O\n0.243816 0.421062 0.359071 O\n0.446230 0.664091 0.686752 O\n0.946230 0.835909 0.313248 O\n0.553770 0.164091 0.813248 O\n0.053770 0.335909 0.186752 O\n0.220406 0.484017 0.565880 O\n0.720406 0.015983 0.434120 O\n0.779594 0.984017 0.934120 O\n0.279594 0.515983 0.065880 O\n0.014505 0.438700 0.737136 O\n0.514505 0.061300 0.262864 O\n0.985495 0.938700 0.762864 O\n0.485495 0.561300 0.237136 O\n0.403221 0.385927 0.725587 O\n0.903221 0.114073 0.274413 O\n0.596779 0.885927 0.774413 O\n0.096779 0.614073 0.225587 O\n0.067827 0.698688 0.685051 O\n0.567827 0.801312 0.314949 O\n0.932173 0.198688 0.814949 O\n0.432173 0.301312 0.185051 O\n0.296703 0.907766 0.650529 O\n0.796703 0.592234 0.349471 O\n0.703297 0.407766 0.849471 O\n0.203297 0.092234 0.150529 O\n0.980596 0.907725 0.558399 O\n0.480596 0.592275 0.441601 O\n0.019404 0.407725 0.941601 O\n0.519404 0.092275 0.058399 O\n0.625666 0.839429 0.575197 O\n0.125666 0.660571 0.424803 O\n0.374334 0.339429 0.924803 O\n0.874334 0.160571 0.075197 O\n0.586356 0.303603 0.588961 O\n0.086356 0.196397 0.411039 O\n0.413644 0.803603 0.911039 O\n0.913644 0.696397 0.088961 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Ti",
"Si",
"O"
],
"chemical_system": "K-O-Si-Ti",
"density": 2.6243473404702526,
"density_atomic": 0.06828447134108086,
"volume": 937.2555537600939,
"volume_molar": 8.819195113804739,
"formula_full": "K8 Ti4 Si12 O40",
"formula_reduced": "K2TiSi3O10",
"formula_anonymous": "AB2C3D10",
"energy": -482.59498341,
"energy_per_atom": -7.54054661578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -455.11498341,
"band_gap": 0.7994000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.516000Z",
"spacegroup": 19
}
]
}