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{
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"results": [
{
"id": "mp-1182907",
"created_at": "2022-09-04T14:46:58.680993Z",
"structure_string": "Ca12 Al16 Co4 O40\n1.0\n5.250425 0.004393 -0.001615\n-0.013702 11.596849 0.017635\n0.010537 -0.027834 16.663268\nCa Al Co O\n12 16 4 40\ndirect\n0.378245 0.622501 0.072890 Ca\n0.742892 0.022784 0.588791 Ca\n0.713316 0.290523 0.712722 Ca\n0.619526 0.121987 0.926702 Ca\n0.709631 0.790850 0.786909 Ca\n0.255418 0.021689 0.087763 Ca\n0.255573 0.523434 0.411456 Ca\n0.377782 0.124165 0.428272 Ca\n0.284319 0.791394 0.287071 Ca\n0.290735 0.291947 0.212665 Ca\n0.741780 0.521335 0.911845 Ca\n0.623029 0.622783 0.572302 Ca\n0.034158 0.561584 0.742334 Al\n0.338699 0.321143 0.018009 Al\n0.130826 0.790674 0.676520 Al\n0.130450 0.290533 0.824205 Al\n0.339535 0.822495 0.483031 Al\n0.037932 0.061406 0.757933 Al\n0.870628 0.291745 0.323465 Al\n0.663636 0.323514 0.517332 Al\n0.967670 0.062264 0.257813 Al\n0.862644 0.963849 0.422388 Al\n0.859557 0.463978 0.078654 Al\n0.140769 0.463699 0.578376 Al\n0.867521 0.791299 0.175603 Al\n0.660017 0.821340 0.981704 Al\n0.139090 0.963696 0.920922 Al\n0.961876 0.561817 0.241851 Al\n0.205587 0.723650 0.874919 Co\n0.793233 0.224228 0.125187 Co\n0.788105 0.726479 0.373984 Co\n0.210724 0.225353 0.625902 Co\n0.696395 0.298763 0.413470 O\n0.303386 0.296351 0.914346 O\n0.678324 0.754658 0.259741 O\n0.307221 0.797703 0.586926 O\n0.976302 0.053059 0.987562 O\n0.263446 0.014530 0.829153 O\n0.736399 0.514783 0.170599 O\n0.929945 0.341927 0.585833 O\n0.257501 0.513423 0.671019 O\n0.433723 0.934880 0.971866 O\n0.694861 0.796655 0.085403 O\n0.025444 0.052676 0.489396 O\n0.564632 0.434917 0.027904 O\n0.053350 0.635107 0.329910 O\n0.747458 0.013473 0.329638 O\n0.073116 0.343039 0.086524 O\n0.976081 0.551742 0.511407 O\n0.504024 0.198033 0.556823 O\n0.500453 0.695653 0.943008 O\n0.112785 0.677721 0.177819 O\n0.565352 0.936425 0.472447 O\n0.062501 0.135335 0.170065 O\n0.945276 0.418358 0.793830 O\n0.683750 0.252424 0.239504 O\n0.498490 0.195732 0.056913 O\n0.884360 0.677879 0.677664 O\n0.437481 0.437188 0.527830 O\n0.497341 0.696835 0.443535 O\n0.885359 0.176915 0.822056 O\n0.021853 0.553372 0.011882 O\n0.316373 0.750986 0.760681 O\n0.947144 0.918816 0.707275 O\n0.072707 0.841895 0.414925 O\n0.925369 0.842783 0.912986 O\n0.117487 0.179137 0.322264 O\n0.319687 0.252915 0.740298 O\n0.054332 0.419782 0.292417 O\n0.936970 0.634442 0.829908 O\n0.053991 0.919090 0.205585 O\n0.944426 0.134455 0.670066 O\n",
"nsites": 72,
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"elements": [
"Ca",
"Al",
"Co",
"O"
],
"chemical_system": "Al-Ca-Co-O",
"density": 2.9268819907120336,
"density_atomic": 0.07096369794023644,
"volume": 1014.6032702613146,
"volume_molar": 8.486227373708276,
"formula_full": "Ca12 Al16 Co4 O40",
"formula_reduced": "Ca3Al4CoO10",
"formula_anonymous": "AB3C4D10",
"energy": -528.68943999,
"energy_per_atom": -7.342908888749999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -494.65743999,
"band_gap": 2.3877,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.325000Z",
"spacegroup": 4
},
{
"id": "mp-686268",
"created_at": "2022-09-04T14:46:58.767272Z",
"structure_string": "Cu8 H16 C16 N12 O4\n1.0\n8.405226 0.000000 0.000000\n0.000000 8.173026 0.000000\n0.000000 0.969091 8.804699\nCu H C N O\n8 16 16 12 4\ndirect\n0.238457 0.240403 0.583776 Cu\n0.203011 0.270218 0.878775 Cu\n0.738457 0.759597 0.416224 Cu\n0.703011 0.729782 0.121225 Cu\n0.317146 0.863575 0.414874 Cu\n0.265622 0.955074 0.138922 Cu\n0.817146 0.136425 0.585126 Cu\n0.765622 0.044926 0.861078 Cu\n0.384495 0.722277 0.656878 H\n0.156804 0.702332 0.852207 H\n0.310965 0.330871 0.726325 H\n0.722517 0.371068 0.872551 H\n0.686010 0.952147 0.640467 H\n0.986125 0.882474 0.042790 H\n0.280427 0.875224 0.863438 H\n0.173890 0.785885 0.588972 H\n0.673890 0.214115 0.411028 H\n0.780427 0.124776 0.136562 H\n0.186010 0.047853 0.359533 H\n0.486125 0.117526 0.957210 H\n0.222517 0.628932 0.127449 H\n0.810965 0.669129 0.273675 H\n0.884495 0.277723 0.343122 H\n0.656804 0.297668 0.147793 H\n0.761302 0.252939 0.085541 C\n0.589651 0.256544 0.496070 C\n0.082690 0.431442 0.557455 C\n0.487800 0.564641 0.984025 C\n0.582690 0.568558 0.442545 C\n0.987800 0.435359 0.015975 C\n0.089651 0.743456 0.503930 C\n0.261302 0.747061 0.914459 C\n0.399641 0.648433 0.871293 C\n0.627347 0.916134 0.533235 C\n0.959018 0.848641 0.467715 C\n0.540190 0.910650 0.110097 C\n0.459018 0.151359 0.532285 C\n0.040190 0.089350 0.889903 C\n0.127347 0.083866 0.466765 C\n0.899641 0.351567 0.128707 C\n0.724890 0.255068 0.927277 N\n0.578639 0.425237 0.479712 N\n0.065363 0.473879 0.905133 N\n0.078639 0.574763 0.520288 N\n0.565363 0.526121 0.094867 N\n0.224890 0.744932 0.072723 N\n0.770545 0.808547 0.895912 N\n0.489830 0.992656 0.504162 N\n0.036619 0.994348 0.006643 N\n0.989830 0.007344 0.495838 N\n0.536619 0.005652 0.993357 N\n0.270545 0.191453 0.104088 N\n0.288324 0.295047 0.192610 O\n0.945479 0.357022 0.274671 O\n0.445479 0.642978 0.725329 O\n0.788324 0.704953 0.807390 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O",
"density": 2.604662517215531,
"density_atomic": 0.09258512934083842,
"volume": 604.8487526959574,
"volume_molar": 6.504436298652652,
"formula_full": "Cu8 H16 C16 N12 O4",
"formula_reduced": "Cu2H4C4N3O",
"formula_anonymous": "AB2C3D4E4",
"energy": -337.89759303,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.702000Z",
"spacegroup": 4
},
{
"id": "mp-8491",
"created_at": "2022-09-04T14:46:59.029469Z",
"structure_string": "Li2 In2 P4 O14\n1.0\n8.612938 0.000000 0.000000\n0.000000 4.992702 0.000000\n0.000000 2.345068 6.753637\nLi In P O\n2 2 4 14\ndirect\n0.391209 0.809110 0.668254 Li\n0.891209 0.190890 0.331746 Li\n0.248376 0.214317 0.268135 In\n0.748376 0.785683 0.731865 In\n0.067038 0.600297 0.531096 P\n0.567038 0.399703 0.468904 P\n0.460815 0.789251 0.079254 P\n0.960815 0.210749 0.920746 P\n0.210755 0.793257 0.495947 O\n0.710755 0.206743 0.504053 O\n0.414176 0.232187 0.496205 O\n0.914176 0.767813 0.503795 O\n0.083395 0.411144 0.762465 O\n0.583395 0.588856 0.237535 O\n0.931818 0.946001 0.865603 O\n0.431818 0.053999 0.134397 O\n0.543552 0.857734 0.878991 O\n0.043552 0.142266 0.121009 O\n0.812005 0.377292 0.923546 O\n0.312005 0.622708 0.076454 O\n0.566561 0.601637 0.590665 O\n0.066561 0.398363 0.409335 O\n",
"nsites": 22,
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"elements": [
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"In",
"P",
"O"
],
"chemical_system": "In-Li-O-P",
"density": 3.381498123633857,
"density_atomic": 0.07575267976574954,
"volume": 290.41876892052835,
"volume_molar": 7.949739571751524,
"formula_full": "Li2 In2 P4 O14",
"formula_reduced": "LiInP2O7",
"formula_anonymous": "ABC2D7",
"energy": -157.52646966999998,
"energy_per_atom": -7.16029407590909,
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"updated_at": "2021-11-28T01:37:47.217000Z",
"spacegroup": 4
},
{
"id": "mp-772043",
"created_at": "2022-09-04T14:46:59.234275Z",
"structure_string": "Tl6 Co6 O16\n1.0\n-0.000245 5.590265 -0.001923\n-0.027418 -0.004001 11.331644\n5.580895 -0.000285 0.000758\nTl Co O\n6 6 16\ndirect\n0.799293 0.502106 0.271720 Tl\n0.299667 0.498399 0.728289 Tl\n0.700714 0.179576 0.267819 Tl\n0.200946 0.820208 0.732014 Tl\n0.696760 0.821080 0.264278 Tl\n0.197583 0.178859 0.735277 Tl\n0.692656 0.997487 0.800676 Co\n0.249742 0.670910 0.241366 Co\n0.750218 0.329600 0.759440 Co\n0.192413 0.002561 0.198671 Co\n0.248693 0.334417 0.235477 Co\n0.748700 0.666712 0.764137 Co\n0.959646 0.279039 0.051594 O\n0.459206 0.720740 0.949372 O\n0.452131 0.283502 0.953457 O\n0.952122 0.716619 0.046607 O\n0.839554 0.999540 0.129205 O\n0.339639 0.999822 0.870666 O\n0.185245 0.495728 0.133294 O\n0.686026 0.504694 0.866096 O\n0.304817 0.150460 0.350109 O\n0.801681 0.848274 0.652151 O\n0.303479 0.856035 0.350415 O\n0.805131 0.143601 0.648772 O\n0.551212 0.367449 0.437228 O\n0.051327 0.632500 0.561612 O\n0.059379 0.364826 0.551228 O\n0.558422 0.635256 0.449029 O\n",
"nsites": 28,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-O-Tl",
"density": 8.623158053619207,
"density_atomic": 0.07920065494752082,
"volume": 353.5324299849931,
"volume_molar": 7.603650202123117,
"formula_full": "Tl6 Co6 O16",
"formula_reduced": "Tl3Co3O8",
"formula_anonymous": "A3B3C8",
"energy": -167.3053838,
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"energy_uncorrected": -146.4853838,
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"updated_at": "2021-11-28T01:37:42.525000Z",
"spacegroup": 4
},
{
"id": "mp-1221911",
"created_at": "2022-09-04T14:46:59.519957Z",
"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2\n1.0\n10.461503 0.000000 0.000000\n0.000000 7.431617 0.000000\n0.000000 3.812119 10.401903\nNa Ca Zr Nb Si O F\n4 8 2 2 8 34 2\ndirect\n0.421779 0.957499 0.361835 Na\n0.921779 0.042501 0.638165 Na\n0.568638 0.300573 0.125964 Na\n0.068638 0.699427 0.874036 Na\n0.221383 0.299528 0.158547 Ca\n0.721383 0.700472 0.841453 Ca\n0.190487 0.802354 0.149899 Ca\n0.690487 0.197646 0.850101 Ca\n0.426968 0.433273 0.367312 Ca\n0.926968 0.566727 0.632688 Ca\n0.805775 0.955677 0.349365 Ca\n0.305775 0.044323 0.650635 Ca\n0.809173 0.458648 0.349604 Zr\n0.309173 0.541352 0.650396 Zr\n0.557638 0.794529 0.116813 Nb\n0.057638 0.205471 0.883187 Nb\n0.124848 0.372016 0.430577 Si\n0.624848 0.627984 0.569423 Si\n0.878415 0.804388 0.076627 Si\n0.378415 0.195612 0.923373 Si\n0.125030 0.935472 0.434271 Si\n0.625030 0.064528 0.565729 Si\n0.874013 0.382531 0.070534 Si\n0.374013 0.617469 0.929466 Si\n0.002865 0.937683 0.015902 O\n0.502865 0.062317 0.984098 O\n0.007896 0.312185 0.017928 O\n0.507896 0.687815 0.982072 O\n0.980732 0.859863 0.470542 O\n0.480732 0.140137 0.529458 O\n0.976828 0.408278 0.466151 O\n0.476828 0.591722 0.533849 O\n0.900991 0.614291 0.034742 O\n0.400991 0.385709 0.965258 O\n0.739916 0.891884 0.014716 O\n0.239916 0.108116 0.985284 O\n0.168752 0.975819 0.287362 O\n0.668752 0.024181 0.712638 O\n0.142760 0.136054 0.471554 O\n0.642760 0.863946 0.528446 O\n0.400830 0.267938 0.249865 O\n0.900830 0.732062 0.750135 O\n0.880065 0.738380 0.233670 O\n0.380065 0.261620 0.766330 O\n0.734869 0.589172 0.473284 O\n0.234869 0.410828 0.526716 O\n0.747943 0.355811 0.995851 O\n0.247943 0.644189 0.004149 O\n0.641262 0.567473 0.230047 O\n0.141262 0.432527 0.769953 O\n0.163468 0.487236 0.283702 O\n0.663468 0.512764 0.716298 O\n0.863322 0.291565 0.228947 O\n0.363322 0.708435 0.771053 O\n0.731057 0.198950 0.460240 O\n0.231057 0.801050 0.539760 O\n0.410086 0.762982 0.212160 O\n0.910086 0.237018 0.787840 O\n0.626211 0.962125 0.227295 F\n0.126211 0.037875 0.772705 F\n",
"nsites": 60,
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"elements": [
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"Ca",
"Zr",
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"O",
"F"
],
"chemical_system": "Ca-F-Na-Nb-O-Si-Zr",
"density": 3.2596711543697348,
"density_atomic": 0.07419267800954146,
"volume": 808.7051392360278,
"volume_molar": 8.11689363635793,
"formula_full": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2",
"formula_reduced": "Na2Ca4ZrNbSi4O17F",
"formula_anonymous": "ABCD2E4F4G17",
"energy": -471.56202743,
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"total_magnetization": 9.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.909000Z",
"spacegroup": 4
},
{
"id": "mp-28435",
"created_at": "2022-09-04T14:46:59.780272Z",
"structure_string": "K4 Fe4 Cl16\n1.0\n10.740343 0.000000 0.000000\n0.000000 7.434933 0.000000\n0.000000 0.704441 9.510672\nK Fe Cl\n4 4 16\ndirect\n0.084733 0.426874 0.052958 K\n0.584733 0.573126 0.947042 K\n0.695355 0.063529 0.444023 K\n0.195355 0.936471 0.555977 K\n0.942901 0.512442 0.566927 Fe\n0.442901 0.487558 0.433073 Fe\n0.842636 0.990441 0.936261 Fe\n0.342636 0.009559 0.063739 Fe\n0.607387 0.465157 0.295528 Cl\n0.427640 0.224153 0.557588 Cl\n0.969580 0.290567 0.426488 Cl\n0.469580 0.709433 0.573512 Cl\n0.181539 0.029602 0.206475 Cl\n0.681539 0.970398 0.793525 Cl\n0.515949 0.946358 0.179962 Cl\n0.015949 0.053642 0.820038 Cl\n0.312793 0.791896 0.920245 Cl\n0.772617 0.455983 0.689994 Cl\n0.356869 0.274957 0.942172 Cl\n0.856869 0.725043 0.057828 Cl\n0.812793 0.208104 0.079755 Cl\n0.107387 0.534843 0.704472 Cl\n0.272617 0.544017 0.310006 Cl\n0.927640 0.775847 0.442412 Cl\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cl-Fe-K",
"density": 2.0706294388003057,
"density_atomic": 0.03160129115563068,
"volume": 759.4626397321651,
"volume_molar": 19.056628826784447,
"formula_full": "K4 Fe4 Cl16",
"formula_reduced": "KFeCl4",
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"energy": -107.16812013,
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"updated_at": "2021-11-28T01:37:50.306000Z",
"spacegroup": 4
},
{
"id": "mp-1663809",
"created_at": "2022-09-04T14:47:00.188551Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n-0.000255 4.995827 0.000119\n-0.203378 0.000201 8.502229\n7.825611 -0.000498 -1.401089\nLi Mn P O\n4 4 4 16\ndirect\n0.030930 0.543416 0.137053 Li\n0.530857 0.456581 0.862913 Li\n0.963170 0.957259 0.657192 Li\n0.463457 0.042687 0.342715 Li\n0.981355 0.177720 0.030657 Mn\n0.481192 0.822355 0.969435 Mn\n0.398487 0.724632 0.487747 Mn\n0.898799 0.275309 0.512406 Mn\n0.542198 0.379536 0.229480 P\n0.042008 0.620502 0.770509 P\n0.992906 0.902244 0.259952 P\n0.492801 0.097713 0.740050 P\n0.150446 0.964083 0.114604 O\n0.650306 0.035994 0.885511 O\n0.095626 0.474536 0.625784 O\n0.595644 0.525547 0.374162 O\n0.209673 0.603927 0.932224 O\n0.709873 0.396091 0.067781 O\n0.695693 0.872790 0.209936 O\n0.195545 0.127152 0.789971 O\n0.535182 0.965725 0.574362 O\n0.035138 0.034178 0.425694 O\n0.741002 0.644634 0.814838 O\n0.241235 0.355368 0.185024 O\n0.155574 0.772843 0.710553 O\n0.655807 0.227223 0.289513 O\n0.619844 0.254055 0.705156 O\n0.120022 0.745899 0.294777 O\n",
"nsites": 28,
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