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{
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"structure_string": "Hf16 N16 O8\n1.0\n8.712349 0.000000 0.000000\n-2.895643 8.236201 0.000000\n-2.921982 -4.094865 7.141452\nHf N O\n16 16 8\ndirect\n0.487385 0.499102 0.499695 Hf\n0.787724 0.537065 0.251475 Hf\n0.036540 0.752399 0.785693 Hf\n0.523122 0.749876 0.281639 Hf\n0.712549 0.969916 0.761034 Hf\n0.996716 0.499668 0.987932 Hf\n0.496997 0.999120 0.000853 Hf\n0.017501 0.006325 0.507553 Hf\n0.759390 0.213007 0.467336 Hf\n0.241896 0.282225 0.030060 Hf\n0.256397 0.796455 0.536860 Hf\n0.749183 0.712868 0.965746 Hf\n0.280434 0.029978 0.240129 Hf\n0.969551 0.242012 0.210547 Hf\n0.466504 0.253425 0.719149 Hf\n0.213889 0.456726 0.748583 Hf\n0.231827 0.265484 0.273962 N\n0.452277 0.724337 0.484098 N\n0.495821 0.961248 0.233517 N\n0.987683 0.759640 0.532061 N\n0.262241 0.033085 0.984145 N\n0.963209 0.225972 0.950030 N\n0.004385 0.232386 0.461142 N\n0.239009 0.226524 0.770479 N\n0.031119 0.772996 0.043733 N\n0.739690 0.964308 0.014606 N\n0.510490 0.043841 0.774790 N\n0.274929 0.545593 0.035537 N\n0.230083 0.989913 0.453719 N\n0.951547 0.465236 0.724591 N\n0.728018 0.456603 0.973747 N\n0.465319 0.513988 0.734166 N\n0.724323 0.276083 0.237932 O\n0.772087 0.736653 0.726226 O\n0.542619 0.489434 0.265862 O\n0.754539 0.768890 0.227872 O\n0.774750 0.011111 0.547320 O\n0.550671 0.278874 0.512198 O\n0.042366 0.528193 0.276810 O\n0.275222 0.729439 0.767173 O\n",
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{
"id": "mp-1173595",
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"structure_string": "Sr14 Nb6 O29\n1.0\n6.048816 0.000000 0.000000\n2.910362 5.329031 0.000000\n2.202343 0.325574 24.802810\nSr Nb O\n14 6 29\ndirect\n0.072692 0.426924 0.069581 Sr\n0.432408 0.715871 0.238323 Sr\n0.423709 0.789874 0.100349 Sr\n0.777800 0.087569 0.164675 Sr\n0.756611 0.164125 0.466327 Sr\n0.773473 0.045579 0.307026 Sr\n0.101976 0.410948 0.345635 Sr\n0.746230 0.669303 0.680929 Sr\n0.958016 0.039912 0.842966 Sr\n0.055573 0.009146 0.700525 Sr\n0.366536 0.915015 0.546778 Sr\n0.329303 0.369029 0.777189 Sr\n0.305334 0.346662 0.916273 Sr\n0.648764 0.687578 0.941353 Sr\n0.943255 0.987033 0.001299 Nb\n0.123287 0.549593 0.503456 Nb\n0.103147 0.403327 0.205442 Nb\n0.408122 0.354553 0.621157 Nb\n0.399690 0.714611 0.394193 Nb\n0.656494 0.694877 0.809647 Nb\n0.996944 0.281201 0.977940 O\n0.341412 0.162456 0.144890 O\n0.792762 0.520161 0.157693 O\n0.733900 0.832384 0.034386 O\n0.868458 0.643898 0.263997 O\n0.975971 0.075741 0.074225 O\n0.405247 0.293770 0.251486 O\n0.177645 0.663844 0.166751 O\n0.693034 0.402559 0.375209 O\n0.223963 0.757385 0.330578 O\n0.029790 0.131385 0.236267 O\n0.454010 0.995872 0.383367 O\n0.074531 0.272961 0.488626 O\n0.796325 0.792206 0.521081 O\n0.439287 0.271774 0.541720 O\n0.066552 0.703973 0.424875 O\n0.156245 0.669690 0.582587 O\n0.421231 0.630677 0.473682 O\n0.721745 0.326733 0.634789 O\n0.904854 0.380267 0.764082 O\n0.393115 0.759771 0.758752 O\n0.397799 0.044649 0.639412 O\n0.751006 0.930929 0.762123 O\n0.204190 0.534405 0.683477 O\n0.954153 0.615212 0.855813 O\n0.255938 0.684646 0.989643 O\n0.747179 0.050047 0.938903 O\n0.561953 0.468728 0.855790 O\n0.407864 0.987487 0.857151 O\n",
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{
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"structure_string": "Ta30 O75\n1.0\n12.213033 -0.108849 -0.148907\n-0.130654 11.835051 0.098158\n-0.125297 0.089710 11.721391\nTa O\n30 75\ndirect\n0.403792 0.650438 0.176287 Ta\n0.263341 0.676976 0.887455 Ta\n0.610380 0.570179 0.927167 Ta\n0.230576 0.390076 0.230148 Ta\n0.097356 0.769789 0.347730 Ta\n0.480329 0.838532 0.899840 Ta\n0.700843 0.086576 0.202541 Ta\n0.422377 0.527141 0.682273 Ta\n0.998894 0.741597 0.032643 Ta\n0.339203 0.714830 0.433859 Ta\n0.005710 0.548237 0.859353 Ta\n0.726537 0.515589 0.671022 Ta\n0.876289 0.026713 0.962596 Ta\n0.222564 0.042508 0.636886 Ta\n0.568328 0.296336 0.088823 Ta\n0.346421 0.948928 0.090570 Ta\n0.239594 0.330486 0.536248 Ta\n0.199233 0.091979 0.329199 Ta\n0.277846 0.242323 0.997828 Ta\n0.671538 0.219376 0.799821 Ta\n0.087572 0.727064 0.623708 Ta\n0.694080 0.665484 0.261690 Ta\n0.957787 0.534803 0.206013 Ta\n0.827343 0.790185 0.514462 Ta\n0.518841 0.053027 0.681549 Ta\n0.985798 0.470316 0.514888 Ta\n0.736233 0.373083 0.280381 Ta\n0.926156 0.174633 0.404332 Ta\n0.507257 0.980563 0.435482 Ta\n0.966437 0.974482 0.662266 Ta\n0.704211 0.356927 0.721908 O\n0.240474 0.021196 0.475321 O\n0.942011 0.097345 0.541138 O\n0.179797 0.738090 0.752827 O\n0.945055 0.793916 0.649288 O\n0.042214 0.119104 0.312972 O\n0.379803 0.640274 0.571595 O\n0.266361 0.412304 0.394065 O\n0.308503 0.556463 0.777188 O\n0.959405 0.798595 0.425282 O\n0.778637 0.131267 0.873331 O\n0.589211 0.729199 0.945686 O\n0.928307 0.421108 0.851857 O\n0.020181 0.584291 0.694871 O\n0.913229 0.967281 0.809558 O\n0.663982 0.115810 0.667326 O\n0.729058 0.772653 0.376788 O\n0.934634 0.694867 0.891328 O\n0.767134 0.663186 0.596497 O\n0.738555 0.244208 0.168840 O\n0.189119 0.216203 0.434923 O\n0.349921 0.798362 0.171405 O\n0.158486 0.552790 0.905665 O\n0.812782 0.930733 0.573816 O\n0.606835 0.004629 0.315339 O\n0.229421 0.677849 0.313975 O\n0.730208 0.568789 0.825462 O\n0.405576 0.737872 0.802199 O\n0.934505 0.883281 0.034309 O\n0.105186 0.904390 0.617405 O\n0.851174 0.456948 0.586779 O\n0.786820 0.280364 0.396644 O\n0.506440 0.505753 0.833721 O\n0.979454 0.119543 0.009841 O\n0.813724 0.656062 0.171503 O\n0.265168 0.272543 0.852419 O\n0.133311 0.912002 0.300294 O\n0.196439 0.770902 0.498074 O\n0.142461 0.754575 0.991531 O\n0.277848 0.076586 0.017791 O\n0.120623 0.406990 0.590805 O\n0.260530 0.196068 0.633206 O\n0.987285 0.322799 0.440526 O\n0.757538 0.009222 0.082670 O\n0.440303 0.640548 0.343688 O\n0.561250 0.679434 0.169912 O\n0.318912 0.017893 0.239830 O\n0.321880 0.852417 0.948830 O\n0.582978 0.355197 0.245912 O\n0.085593 0.076299 0.713807 O\n0.490221 0.943476 0.040988 O\n0.087604 0.453138 0.239080 O\n0.635766 0.283747 0.945533 O\n0.988448 0.564115 0.046675 O\n0.191763 0.350886 0.070195 O\n0.819789 0.085931 0.313990 O\n0.922014 0.524401 0.368344 O\n0.559139 0.142993 0.137138 O\n0.574993 0.924238 0.562748 O\n0.369985 0.637433 0.012601 O\n0.513321 0.170074 0.791504 O\n0.845312 0.426766 0.174706 O\n0.420763 0.303808 0.042349 O\n0.551738 0.934028 0.796124 O\n0.695697 0.526970 0.336273 O\n0.064402 0.617515 0.492413 O\n0.356046 0.996700 0.703096 O\n0.581175 0.530375 0.623674 O\n0.402352 0.860832 0.416428 O\n0.255623 0.227205 0.239256 O\n0.023180 0.701773 0.211587 O\n0.374160 0.395963 0.610603 O\n0.340941 0.497045 0.190088 O\n0.467015 0.105319 0.521018 O\n0.617215 0.475435 0.053618 O\n",
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{
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"structure_string": "Rb4 Na2 Al6 F24\n1.0\n7.107074 0.000000 0.000000\n0.000000 7.207368 0.000000\n0.000000 0.182584 10.027008\nRb Na Al F\n4 2 6 24\ndirect\n0.251414 0.990173 0.880886 Rb\n0.744980 0.008598 0.115042 Rb\n0.752129 0.522981 0.357580 Rb\n0.253648 0.484764 0.640854 Rb\n0.254419 0.778494 0.248090 Na\n0.747016 0.222466 0.751612 Na\n0.493663 0.998868 0.498007 Al\n0.995028 0.997259 0.497110 Al\n0.005699 0.503974 0.000572 Al\n0.501390 0.506719 0.999151 Al\n0.256689 0.288013 0.269548 Al\n0.749857 0.710484 0.724068 Al\n0.250169 0.927751 0.506590 F\n0.752566 0.083255 0.489775 F\n0.255185 0.504504 0.362006 F\n0.755382 0.504099 0.640138 F\n0.746114 0.506221 0.052296 F\n0.245154 0.493295 0.939968 F\n0.748532 0.917530 0.818285 F\n0.255666 0.083312 0.174445 F\n0.026291 0.143278 0.642608 F\n0.528550 0.858919 0.364311 F\n0.962968 0.858327 0.362447 F\n0.471985 0.146473 0.643535 F\n0.068520 0.202625 0.385614 F\n0.569925 0.804468 0.614135 F\n0.939062 0.803811 0.619203 F\n0.442180 0.193998 0.386519 F\n0.965989 0.281079 0.934658 F\n0.463034 0.726294 0.073288 F\n0.031910 0.725212 0.066309 F\n0.535144 0.274935 0.934965 F\n0.554201 0.608422 0.834823 F\n0.062669 0.384435 0.159735 F\n0.444710 0.383145 0.162785 F\n0.935444 0.608673 0.839846 F\n",
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{
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{
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{
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"created_at": "2022-09-04T14:39:25.365598Z",
"structure_string": "Mo3 C8 S13 N2\n1.0\n5.882504 0.000000 0.000000\n-0.033910 10.832613 0.000000\n-0.022220 -5.398730 9.404038\nMo C S N\n3 8 13 2\ndirect\n0.410286 0.812313 0.478851 Mo\n0.408665 0.521465 0.333651 Mo\n0.408956 0.667208 0.188324 Mo\n0.972270 0.908384 0.903884 C\n0.979834 0.096329 0.003679 C\n0.940880 0.996591 0.090606 C\n0.151719 0.997244 0.011831 C\n0.981221 0.237412 0.573992 C\n0.938763 0.423498 0.663533 C\n0.976759 0.335129 0.761924 C\n0.151636 0.348962 0.668113 C\n0.172226 0.997317 0.663918 S\n0.168009 0.335878 0.332362 S\n0.168619 0.666859 0.003531 S\n0.498904 0.037040 0.703806 S\n0.493627 0.295649 0.333200 S\n0.494213 0.667205 0.962869 S\n0.105451 0.666763 0.333375 S\n0.380887 0.933348 0.333321 S\n0.380282 0.666598 0.599622 S\n0.378111 0.400952 0.067846 S\n0.687462 0.848043 0.333553 S\n0.687050 0.666812 0.514521 S\n0.685594 0.486920 0.153619 S\n0.783579 0.003334 0.987816 N\n0.785737 0.316046 0.664855 N\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mo",
"C",
"S",
"N"
],
"chemical_system": "C-Mo-N-S",
"density": 2.29651951757222,
"density_atomic": 0.043387388778934666,
"volume": 599.2524724747541,
"volume_molar": 13.879933615465365,
"formula_full": "Mo3 C8 S13 N2",
"formula_reduced": "Mo3C8S13N2",
"formula_anonymous": "A2B3C8D13",
"energy": -164.37481054,
"energy_per_atom": -6.322108097692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.11381054,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5267835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.638000Z",
"spacegroup": 1
},
{
"id": "mp-1229069",
"created_at": "2022-09-04T14:39:25.463485Z",
"structure_string": "Al3 Tl4 Fe1 As8 O28\n1.0\n6.221780 0.001524 -1.533081\n-1.692588 6.213180 -0.768879\n4.518387 6.202640 14.504896\nAl Tl Fe As O\n3 4 1 8 28\ndirect\n0.739361 0.430129 0.885390 Al\n0.261079 0.570700 0.113262 Al\n0.760507 0.070128 0.615330 Al\n0.750516 0.751010 0.250118 Tl\n0.250295 0.250906 0.750315 Tl\n0.999283 0.999851 0.999680 Tl\n0.500235 0.500766 0.500152 Tl\n0.239194 0.927652 0.386175 Fe\n0.178802 0.425536 0.330016 As\n0.678544 0.926542 0.831859 As\n0.321438 0.075058 0.165000 As\n0.820547 0.573291 0.668539 As\n0.729256 0.436093 0.092771 As\n0.228893 0.934134 0.596567 As\n0.771577 0.067260 0.407641 As\n0.271669 0.564673 0.906846 As\n0.954715 0.539151 0.136326 O\n0.455014 0.042009 0.638671 O\n0.554953 0.963485 0.359794 O\n0.045772 0.460703 0.863689 O\n0.299975 0.517526 0.231319 O\n0.800208 0.016761 0.732949 O\n0.191483 0.984164 0.262591 O\n0.699192 0.482545 0.767491 O\n0.919451 0.878196 0.410952 O\n0.430389 0.385125 0.907156 O\n0.570403 0.615287 0.092575 O\n0.069915 0.114509 0.593189 O\n0.770748 0.351619 0.002965 O\n0.276568 0.843206 0.508991 O\n0.727634 0.151797 0.497057 O\n0.228947 0.648975 0.996415 O\n0.602359 0.194022 0.170061 O\n0.101026 0.692802 0.673488 O\n0.897894 0.304555 0.328285 O\n0.397010 0.806118 0.829229 O\n0.293540 0.242482 0.388319 O\n0.786570 0.733526 0.887977 O\n0.214523 0.269205 0.109277 O\n0.713700 0.767126 0.612255 O\n0.188465 0.615176 0.388419 O\n0.694900 0.124933 0.886993 O\n0.307556 0.875665 0.110700 O\n0.805895 0.375605 0.613206 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Al",
"Tl",
"Fe",
"As",
"O"
],
"chemical_system": "Al-As-Fe-O-Tl",
"density": 5.117145302905022,
"density_atomic": 0.06773871208099921,
"volume": 649.5547176537189,
"volume_molar": 8.890249865983527,
"formula_full": "Al3 Tl4 Fe1 As8 O28",
"formula_reduced": "Al3Tl4Fe(As2O7)4",
"formula_anonymous": "AB3C4D8E28",
"energy": -290.01526339000003,
"energy_per_atom": -6.591255986136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.52326339,
"band_gap": 2.7875,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9996889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.991000Z",
"spacegroup": 1
}
]
}