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{
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"results": [
{
"id": "mp-1199635",
"created_at": "2022-09-04T14:40:41.381187Z",
"structure_string": "Cu4 C32 N8 Cl16\n1.0\n9.041151 0.000000 0.000000\n0.000000 9.716563 0.000000\n0.000000 0.000000 13.883172\nCu C N Cl\n4 32 8 16\ndirect\n0.250000 0.278189 0.589431 Cu\n0.250000 0.778189 0.910569 Cu\n0.750000 0.721811 0.410569 Cu\n0.750000 0.221811 0.089431 Cu\n0.250000 0.260736 0.888713 C\n0.250000 0.760736 0.611287 C\n0.750000 0.739264 0.111287 C\n0.750000 0.239264 0.388713 C\n0.250000 0.175535 0.978728 C\n0.250000 0.675535 0.521272 C\n0.750000 0.824465 0.021272 C\n0.750000 0.324465 0.478728 C\n0.350454 0.141787 0.867625 C\n0.149546 0.641787 0.632375 C\n0.850454 0.858213 0.132375 C\n0.649546 0.358213 0.367625 C\n0.649546 0.858213 0.132375 C\n0.850454 0.358213 0.367625 C\n0.149546 0.141787 0.867625 C\n0.350454 0.641787 0.632375 C\n0.250000 0.395269 0.193797 C\n0.250000 0.895269 0.306203 C\n0.750000 0.604731 0.806203 C\n0.750000 0.104731 0.693797 C\n0.250000 0.473206 0.104575 C\n0.250000 0.973206 0.395425 C\n0.750000 0.526794 0.895425 C\n0.750000 0.026794 0.604575 C\n0.361035 0.582383 0.132258 C\n0.138965 0.082383 0.367742 C\n0.861035 0.417617 0.867742 C\n0.638965 0.917617 0.632258 C\n0.638965 0.417617 0.867742 C\n0.861035 0.917617 0.632258 C\n0.138965 0.582383 0.132258 C\n0.361035 0.082383 0.367742 C\n0.250000 0.048939 0.921125 N\n0.250000 0.548939 0.578875 N\n0.750000 0.951061 0.078875 N\n0.750000 0.451061 0.421125 N\n0.250000 0.551211 0.212461 N\n0.250000 0.051211 0.287539 N\n0.750000 0.448789 0.787539 N\n0.750000 0.948789 0.712461 N\n0.250000 0.928645 0.637168 Cl\n0.250000 0.428645 0.862832 Cl\n0.750000 0.071355 0.362832 Cl\n0.750000 0.571355 0.137168 Cl\n0.025760 0.257453 0.636881 Cl\n0.474240 0.757453 0.863119 Cl\n0.525760 0.742547 0.363119 Cl\n0.974240 0.242547 0.136881 Cl\n0.974240 0.742547 0.363119 Cl\n0.525760 0.242547 0.136881 Cl\n0.474240 0.257453 0.636881 Cl\n0.025760 0.757453 0.863119 Cl\n0.250000 0.267974 0.425387 Cl\n0.250000 0.767974 0.074613 Cl\n0.750000 0.732026 0.574613 Cl\n0.750000 0.232026 0.925387 Cl\n",
"nsites": 60,
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"elements": [
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"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-N",
"density": 1.794249073041818,
"density_atomic": 0.04919558764918367,
"volume": 1219.6215731350374,
"volume_molar": 12.24122131225305,
"formula_full": "Cu4 C32 N8 Cl16",
"formula_reduced": "CuC8(NCl2)2",
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"energy": -332.23481872,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.513000Z",
"spacegroup": 62
},
{
"id": "mp-1642922",
"created_at": "2022-09-04T14:47:20.438482Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n4.735433 0.000491 2.121292\n-0.163375 8.576291 5.217830\n-5.065233 -0.002292 8.317212\nLi Mn Co O\n14 8 2 24\ndirect\n0.416959 0.166162 0.916921 Li\n0.916451 0.167152 0.416435 Li\n0.424784 0.666718 0.918197 Li\n0.908531 0.666623 0.415146 Li\n0.166677 0.166660 0.166671 Li\n0.666678 0.166664 0.666666 Li\n0.585658 0.325938 0.086219 Li\n0.088366 0.325985 0.587830 Li\n0.747662 0.007391 0.247130 Li\n0.244961 0.007345 0.745507 Li\n0.250280 0.499426 0.750274 Li\n0.749908 0.500527 0.249788 Li\n0.083025 0.833912 0.583046 Li\n0.583383 0.832812 0.083529 Li\n0.500220 0.999717 0.500159 Mn\n0.999969 0.000153 0.999884 Mn\n0.833150 0.333612 0.833186 Mn\n0.333382 0.333212 0.333435 Mn\n0.995493 0.496789 0.000107 Mn\n0.507564 0.496821 0.503037 Mn\n0.825768 0.836510 0.830292 Mn\n0.337813 0.836534 0.333224 Mn\n0.166638 0.666668 0.166664 Co\n0.666620 0.666689 0.666655 Co\n0.541594 0.167122 0.306325 O\n0.042039 0.166154 0.806825 O\n0.791845 0.166205 0.027016 O\n0.291388 0.167181 0.526508 O\n0.998127 0.666661 0.789749 O\n0.531735 0.666632 0.302920 O\n0.801542 0.666682 0.030415 O\n0.335125 0.666669 0.543572 O\n0.162298 0.339870 0.950249 O\n0.662839 0.340109 0.448592 O\n0.835413 0.993480 0.623368 O\n0.336248 0.993201 0.122072 O\n0.997147 0.340105 0.211258 O\n0.497963 0.339833 0.709969 O\n0.670532 0.993217 0.884748 O\n0.171051 0.993462 0.383092 O\n0.369694 0.501321 0.137747 O\n0.877603 0.498411 0.639830 O\n0.204425 0.832359 0.971989 O\n0.709295 0.834884 0.471540 O\n0.623962 0.498473 0.861783 O\n0.128871 0.500968 0.361336 O\n0.455687 0.834966 0.693497 O\n0.963633 0.832014 0.195591 O\n",
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"elements": [
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"Mn",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.010714119029569,
"density_atomic": 0.1116335289672168,
"volume": 429.9783447148398,
"volume_molar": 5.394562740884515,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.24510739,
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"updated_at": "2021-11-28T01:38:08.079000Z",
"spacegroup": 12
},
{
"id": "mp-768856",
"created_at": "2022-09-04T14:45:28.709089Z",
"structure_string": "Li6 V6 B6 O24\n1.0\n4.844950 -6.621480 0.000000\n4.844950 6.621480 0.000000\n-4.204472 0.000000 7.045563\nLi V B O\n6 6 6 24\ndirect\n0.241995 0.453430 0.057519 Li\n0.944804 0.778455 0.545469 Li\n0.545469 0.944804 0.778455 Li\n0.453430 0.057519 0.241995 Li\n0.057519 0.241995 0.453430 Li\n0.778455 0.545469 0.944804 Li\n0.720739 0.895506 0.131782 V\n0.614504 0.426487 0.211239 V\n0.211239 0.614504 0.426487 V\n0.131782 0.720739 0.895506 V\n0.426487 0.211239 0.614504 V\n0.895506 0.131782 0.720739 V\n0.095941 0.871385 0.279085 B\n0.573643 0.786347 0.383363 B\n0.871385 0.279085 0.095941 B\n0.786347 0.383363 0.573643 B\n0.383363 0.573643 0.786347 B\n0.279085 0.095941 0.871385 B\n0.962733 0.960254 0.290405 O\n0.040902 0.749833 0.076912 O\n0.576139 0.890983 0.263564 O\n0.659835 0.925831 0.587238 O\n0.380204 0.645983 0.323333 O\n0.082963 0.755569 0.388631 O\n0.755569 0.388631 0.082963 O\n0.688146 0.677878 0.352580 O\n0.370185 0.290366 0.025235 O\n0.025235 0.370185 0.290366 O\n0.352580 0.688146 0.677878 O\n0.749833 0.076912 0.040902 O\n0.645983 0.323333 0.380204 O\n0.290405 0.962733 0.960254 O\n0.925831 0.587238 0.659835 O\n0.587238 0.659835 0.925831 O\n0.263564 0.576139 0.890983 O\n0.323333 0.380204 0.645983 O\n0.677878 0.352580 0.688146 O\n0.290366 0.025235 0.370185 O\n0.890983 0.263564 0.576139 O\n0.388631 0.082963 0.755569 O\n0.960254 0.290405 0.962733 O\n0.076912 0.040902 0.749833 O\n",
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"elements": [
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],
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"density": 2.92450301097517,
"density_atomic": 0.09290930705869334,
"volume": 452.05374283404626,
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"formula_full": "Li6 V6 B6 O24",
"formula_reduced": "LiVBO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:37:06.447000Z",
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{
"id": "mp-1216369",
"created_at": "2022-09-04T14:44:59.081891Z",
"structure_string": "Zr4 P6 H6 O26\n1.0\n8.889457 0.000000 0.000000\n4.402801 7.735703 0.000000\n4.387836 2.451607 7.987127\nZr P H O\n4 6 6 26\ndirect\n0.349256 0.348925 0.941620 Zr\n0.847619 0.858084 0.442196 Zr\n0.647254 0.643281 0.051311 Zr\n0.142233 0.151808 0.551222 Zr\n0.248540 0.963940 0.243888 P\n0.535169 0.250271 0.249316 P\n0.963107 0.536082 0.248482 P\n0.462243 0.746864 0.744200 P\n0.036445 0.470934 0.741182 P\n0.752203 0.030542 0.755615 P\n0.455164 0.484888 0.464782 H\n0.646368 0.524509 0.388316 H\n0.935677 0.012671 0.977815 H\n0.159649 0.954337 0.885074 H\n0.492929 0.540131 0.591116 H\n0.059365 0.965851 0.097694 H\n0.121918 0.515794 0.086760 O\n0.258330 0.136556 0.096509 O\n0.502528 0.274815 0.091825 O\n0.005901 0.645411 0.593787 O\n0.768905 0.010703 0.593872 O\n0.625072 0.773744 0.588814 O\n0.868934 0.491326 0.899809 O\n0.741083 0.857313 0.903103 O\n0.489118 0.716501 0.906184 O\n0.994595 0.362167 0.396052 O\n0.224443 0.984345 0.407253 O\n0.368882 0.227569 0.405048 O\n0.546334 0.482971 0.496549 O\n0.047518 0.004987 0.981121 O\n0.577242 0.190310 0.800417 O\n0.432995 0.581604 0.758175 O\n0.206203 0.430181 0.778754 O\n0.704640 0.080048 0.278728 O\n0.932236 0.697747 0.291796 O\n0.080117 0.932669 0.264102 O\n0.420866 0.800750 0.203198 O\n0.562954 0.421107 0.222947 O\n0.783645 0.568590 0.226717 O\n0.288744 0.920271 0.725497 O\n0.065738 0.313000 0.692324 O\n0.919637 0.065504 0.726829 O\n",
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{
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"created_at": "2022-09-04T14:43:46.357862Z",
"structure_string": "Sr4 Eu4 Nb4 Bi4 O24\n1.0\n8.793020 0.000000 0.000000\n0.000000 8.755281 0.000000\n0.000000 0.000000 8.803880\nSr Eu Nb Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Eu\n-0.000000 -0.000000 0.500000 Eu\n-0.000000 -0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.250833 0.251155 0.247719 Nb\n0.749167 0.748845 0.247719 Nb\n0.749167 0.251155 0.752281 Nb\n0.250833 0.748845 0.752281 Nb\n0.749511 0.750319 0.750159 Bi\n0.250489 0.249681 0.750159 Bi\n0.250489 0.750319 0.249841 Bi\n0.749511 0.249681 0.249841 Bi\n0.020630 0.199484 0.290448 O\n0.979370 0.800516 0.290448 O\n0.979370 0.199484 0.709552 O\n0.020630 0.800516 0.709552 O\n0.289012 0.020809 0.202903 O\n0.289012 0.979191 0.797097 O\n0.710988 0.979191 0.202903 O\n0.710988 0.020809 0.797097 O\n0.201750 0.287817 0.022487 O\n0.798250 0.287817 0.977513 O\n0.201750 0.712183 0.977513 O\n0.798250 0.712183 0.022487 O\n0.478280 0.297920 0.212130 O\n0.521720 0.702080 0.212130 O\n0.521720 0.297920 0.787870 O\n0.478280 0.702080 0.787870 O\n0.212033 0.477347 0.298066 O\n0.212033 0.522653 0.701934 O\n0.787967 0.522653 0.298066 O\n0.787967 0.477347 0.701934 O\n0.301609 0.207603 0.480452 O\n0.698391 0.207603 0.519548 O\n0.301609 0.792397 0.519548 O\n0.698391 0.792397 0.480452 O\n",
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"formula_full": "Sr4 Eu4 Nb4 Bi4 O24",
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{
"id": "mp-1173097",
"created_at": "2022-09-04T14:44:25.533846Z",
"structure_string": "Ba1 La7 Mg5 Nb3 O24\n1.0\n2.844861 9.483237 0.000000\n-2.844861 9.483237 0.000000\n0.000000 1.743609 9.737976\nBa La Mg Nb O\n1 7 5 3 24\ndirect\n0.687135 0.687135 0.433547 Ba\n0.554500 0.554500 0.813782 La\n0.065388 0.065388 0.323042 La\n0.823977 0.823977 0.046523 La\n0.319936 0.319936 0.589795 La\n0.193625 0.193625 0.940972 La\n0.930000 0.930000 0.691413 La\n0.431883 0.431883 0.171372 La\n0.002069 0.002069 0.999483 Mg\n0.498796 0.498796 0.501041 Mg\n0.375630 0.375630 0.879044 Mg\n0.250623 0.250623 0.247639 Mg\n0.749216 0.749216 0.752268 Mg\n0.125202 0.125202 0.627268 Nb\n0.624214 0.624214 0.119778 Nb\n0.874593 0.874593 0.376119 Nb\n0.308651 0.833443 0.529901 O\n0.039331 0.039331 0.783795 O\n0.206784 0.206784 0.465710 O\n0.833443 0.308651 0.529901 O\n0.929672 0.410291 0.211005 O\n0.070031 0.585040 0.272905 O\n0.820576 0.333973 0.017254 O\n0.541041 0.541041 0.280495 O\n0.710167 0.710167 0.965503 O\n0.585040 0.070031 0.272905 O\n0.410291 0.929672 0.211005 O\n0.333973 0.820576 0.017254 O\n0.575888 0.072464 0.778623 O\n0.419442 0.924942 0.724148 O\n0.677054 0.177221 0.980345 O\n0.290139 0.290139 0.042221 O\n0.457998 0.457998 0.709124 O\n0.072464 0.575888 0.778623 O\n0.924942 0.419442 0.724148 O\n0.177221 0.677054 0.980345 O\n0.172231 0.674683 0.474128 O\n0.799731 0.799731 0.541589 O\n0.962419 0.962419 0.221863 O\n0.674683 0.172231 0.474128 O\n",
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"formula_full": "Ba1 La7 Mg5 Nb3 O24",
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{
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"id": "mp-685414",
"created_at": "2022-09-04T14:40:55.108462Z",
"structure_string": "Tb22 Cu2 Se32\n1.0\n8.696635 0.000000 0.000000\n0.000000 8.782707 0.000000\n0.000000 0.000000 17.401534\nTb Cu Se\n22 2 32\ndirect\n0.252004 0.001536 0.681387 Tb\n0.624815 0.236671 0.623912 Tb\n0.252345 0.513483 0.561070 Tb\n0.000000 0.123785 0.500000 Tb\n0.864547 0.751336 0.623187 Tb\n0.747655 0.513483 0.438930 Tb\n0.135453 0.751336 0.376813 Tb\n0.997726 0.373768 0.248079 Tb\n0.747996 0.001536 0.318613 Tb\n0.497726 0.626232 0.251921 Tb\n0.375185 0.236671 0.376088 Tb\n0.247996 0.998464 0.181387 Tb\n0.635453 0.248664 0.123187 Tb\n0.500000 0.876215 0.000000 Tb\n0.247655 0.486517 0.061070 Tb\n0.875185 0.763329 0.123912 Tb\n0.752345 0.486517 0.938930 Tb\n0.124815 0.763329 0.876088 Tb\n0.752004 0.998464 0.818613 Tb\n0.002274 0.373768 0.751921 Tb\n0.502274 0.626232 0.748079 Tb\n0.364547 0.248664 0.876813 Tb\n0.500000 0.876127 0.500000 Cu\n0.000000 0.123873 0.000000 Cu\n0.928393 0.071738 0.662216 Se\n0.321664 0.318389 0.715724 Se\n0.315614 0.195216 0.536542 Se\n0.179057 0.681807 0.713702 Se\n0.192917 0.834429 0.532787 Se\n0.567035 0.917893 0.653962 Se\n0.934544 0.433463 0.590840 Se\n0.574223 0.555569 0.591969 Se\n0.425777 0.555569 0.408031 Se\n0.807083 0.834429 0.467213 Se\n0.820943 0.681807 0.286298 Se\n0.684386 0.195216 0.463458 Se\n0.678336 0.318389 0.284276 Se\n0.432965 0.917893 0.346038 Se\n0.065456 0.433463 0.409160 Se\n0.071607 0.071738 0.337784 Se\n0.932965 0.082107 0.153962 Se\n0.320943 0.318193 0.213702 Se\n0.178336 0.681611 0.215724 Se\n0.307083 0.165571 0.032787 Se\n0.184386 0.804784 0.036542 Se\n0.925777 0.444431 0.091969 Se\n0.571607 0.928262 0.162216 Se\n0.565456 0.566537 0.090840 Se\n0.434544 0.566537 0.909160 Se\n0.815614 0.804784 0.963458 Se\n0.821664 0.681611 0.784276 Se\n0.692917 0.165571 0.967213 Se\n0.679057 0.318193 0.786298 Se\n0.428393 0.928262 0.837784 Se\n0.074223 0.444431 0.908031 Se\n0.067035 0.082107 0.846038 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Tb",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Tb",
"density": 7.683675669911375,
"density_atomic": 0.042132851739774255,
"volume": 1329.1291162979808,
"volume_molar": 14.29321897600152,
"formula_full": "Tb22 Cu2 Se32",
"formula_reduced": "Tb11CuSe16",
"formula_anonymous": "AB11C16",
"energy": -332.28843919,
"energy_per_atom": -5.933722128392858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.18443919,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2469903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.879000Z",
"spacegroup": 18
}
]
}