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{
"id": "mp-1195950",
"created_at": "2022-09-04T14:41:04.260749Z",
"structure_string": "Na4 La4 P8 H16 C4 O28\n1.0\n15.326479 0.000000 0.000000\n0.000000 6.961663 0.000000\n0.000000 0.650528 7.042633\nNa La P H C O\n4 4 8 16 4 28\ndirect\n0.536453 0.136782 0.791775 Na\n0.036453 0.363218 0.208225 Na\n0.463547 0.863218 0.208225 Na\n0.963547 0.636782 0.791775 Na\n0.602669 0.427724 0.344445 La\n0.102669 0.072276 0.655555 La\n0.397331 0.572276 0.655555 La\n0.897331 0.927724 0.344445 La\n0.409567 0.363815 0.171247 P\n0.909567 0.136185 0.828753 P\n0.590433 0.636185 0.828753 P\n0.090433 0.863815 0.171247 P\n0.657053 0.902331 0.477962 P\n0.157053 0.597669 0.522038 P\n0.342947 0.097669 0.522038 P\n0.842947 0.402331 0.477962 P\n0.701756 0.208057 0.031413 H\n0.201756 0.291943 0.968587 H\n0.298244 0.791943 0.968587 H\n0.798244 0.708057 0.031413 H\n0.611706 0.123591 0.099775 H\n0.111706 0.376409 0.900225 H\n0.388294 0.876409 0.900225 H\n0.888294 0.623591 0.099775 H\n0.267529 0.325764 0.311706 H\n0.767529 0.174236 0.688294 H\n0.732471 0.674236 0.688294 H\n0.232471 0.825764 0.311706 H\n0.297247 0.122902 0.192317 H\n0.797247 0.377098 0.807683 H\n0.702753 0.877098 0.807683 H\n0.202753 0.622902 0.192317 H\n0.321483 0.225963 0.289120 C\n0.821483 0.274037 0.710880 C\n0.678517 0.774037 0.710880 C\n0.178517 0.725963 0.289120 C\n0.596893 0.774113 0.367221 O\n0.096893 0.725887 0.632779 O\n0.403107 0.225887 0.632779 O\n0.903107 0.274113 0.367221 O\n0.625968 0.539482 0.015927 O\n0.125968 0.960518 0.984073 O\n0.374032 0.460518 0.984073 O\n0.874032 0.039482 0.015927 O\n0.560909 0.482080 0.691390 O\n0.060909 0.017920 0.308610 O\n0.439091 0.517920 0.308610 O\n0.939091 0.982080 0.691390 O\n0.752077 0.430369 0.387521 O\n0.252077 0.069631 0.612479 O\n0.247923 0.569631 0.612479 O\n0.747923 0.930369 0.387521 O\n0.658445 0.109734 0.008145 O\n0.158445 0.390266 0.991855 O\n0.341555 0.890266 0.991855 O\n0.841555 0.609734 0.008145 O\n0.488589 0.228182 0.147728 O\n0.988589 0.271818 0.852272 O\n0.511411 0.771818 0.852272 O\n0.011411 0.728182 0.147728 O\n0.613166 0.098261 0.503692 O\n0.113166 0.401739 0.496308 O\n0.386834 0.901739 0.496308 O\n0.886834 0.598261 0.503692 O\n",
"nsites": 64,
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"elements": [
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"La",
"P",
"H",
"C",
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],
"chemical_system": "C-H-La-Na-O-P",
"density": 3.110387422086674,
"density_atomic": 0.08517056455417993,
"volume": 751.4333189524345,
"volume_molar": 7.0706831538836505,
"formula_full": "Na4 La4 P8 H16 C4 O28",
"formula_reduced": "NaLaP2H4CO7",
"formula_anonymous": "ABCD2E4F7",
"energy": -433.84697224,
"energy_per_atom": -6.77885894125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -414.61097224,
"band_gap": 4.7036,
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"is_magnetic": false,
"total_magnetization": 0.0007525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.228000Z",
"spacegroup": 14
},
{
"id": "mp-765311",
"created_at": "2022-09-04T14:41:08.539665Z",
"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n-0.724402 -2.002116 4.804921\n5.318551 0.009377 -0.052464\n0.482053 12.186392 4.674632\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.128276 0.506581 0.067300 Li\n0.628126 0.006580 0.567247 Li\n0.249162 0.250522 0.753147 V\n0.749420 0.750189 0.253110 V\n0.500670 0.492837 0.499685 Cr\n0.000783 0.992863 0.999433 Cr\n0.561917 0.230039 0.116110 P\n0.061763 0.730067 0.616068 P\n0.945342 0.267777 0.386405 P\n0.445444 0.767939 0.886438 P\n0.178933 0.871201 0.170689 H\n0.678844 0.370998 0.670622 H\n0.324420 0.668829 0.337182 H\n0.824220 0.168668 0.837210 H\n0.504802 0.679283 0.362310 O\n0.004627 0.179553 0.862371 O\n0.523160 0.986076 0.187249 O\n0.022503 0.485677 0.687001 O\n0.943155 0.032381 0.317592 O\n0.442939 0.532602 0.817529 O\n0.327917 0.219733 0.040982 O\n0.827833 0.719926 0.540882 O\n0.820250 0.255131 0.061908 O\n0.320109 0.755135 0.561960 O\n0.692878 0.232900 0.445788 O\n0.193074 0.732882 0.945799 O\n0.176059 0.279566 0.460800 O\n0.676237 0.779584 0.960797 O\n0.556203 0.474266 0.178075 O\n0.056176 0.974165 0.678131 O\n0.970786 0.512677 0.315235 O\n0.470721 0.012848 0.815312 O\n0.009854 0.802972 0.138557 O\n0.509560 0.302965 0.638519 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
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"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.073417109639945,
"density_atomic": 0.0942514749644213,
"volume": 360.73706021931815,
"volume_molar": 6.389439276439208,
"formula_full": "Li2 V2 Cr2 P4 H4 O20",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -257.25619228,
"energy_per_atom": -7.566358596470588,
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"energy_uncorrected": -236.11819228,
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"updated_at": "2021-11-28T01:35:10.297000Z",
"spacegroup": 1
},
{
"id": "mp-1235006",
"created_at": "2022-09-04T14:41:03.150489Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n6.037627 0.002124 0.044774\n-0.028865 6.502920 -0.579353\n0.118118 -0.149478 10.604084\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.805946 0.702963 0.551390 Mg\n0.007783 0.993572 0.003495 Zn\n0.336733 0.817285 0.495233 Zn\n0.537297 0.272828 0.467765 Zn\n0.984825 0.148381 0.537922 Cu\n0.093468 0.386396 0.380580 Cu\n0.779770 0.335215 0.067335 H\n0.238643 0.653642 0.946694 H\n0.655301 0.241181 0.942791 H\n0.362499 0.752673 0.070087 H\n0.868367 0.645373 0.875511 H\n0.165641 0.338161 0.130164 H\n0.647677 0.769961 0.920657 H\n0.379675 0.208404 0.081032 H\n0.847203 0.101692 0.309914 H\n0.104491 0.905161 0.693211 H\n0.338740 0.037817 0.298248 H\n0.561213 0.971386 0.683443 H\n0.423486 0.568552 0.314634 H\n0.616201 0.423597 0.685194 H\n0.225626 0.295346 0.799078 S\n0.797615 0.699607 0.219655 S\n0.201493 0.298183 0.659740 O\n0.825013 0.707899 0.360049 O\n0.465090 0.318108 0.829567 O\n0.558382 0.671261 0.189650 O\n0.096847 0.465058 0.870548 O\n0.927772 0.527160 0.153429 O\n0.137622 0.091335 0.834395 O\n0.881915 0.900369 0.179835 O\n0.356882 0.049309 0.389695 O\n0.593226 0.927290 0.594620 O\n0.360799 0.537843 0.398300 O\n0.677727 0.448887 0.601948 O\n0.838123 0.216788 0.378099 O\n0.073898 0.848207 0.605498 O\n0.296492 0.786876 0.990296 O\n0.722915 0.204109 0.022111 O\n0.800525 0.784080 0.889305 O\n0.228506 0.198047 0.116380 O\n",
"nsites": 40,
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"elements": [
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"Zn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-S-Zn",
"density": 2.850964498131299,
"density_atomic": 0.0962039904915207,
"volume": 415.78316861529305,
"volume_molar": 6.2597619176002715,
"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
"formula_anonymous": "AB2C2D3E14F18",
"energy": -217.35577117000005,
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"updated_at": "2021-11-28T01:35:11.811000Z",
"spacegroup": 1
},
{
"id": "mp-738680",
"created_at": "2022-09-04T14:41:08.608865Z",
"structure_string": "Zr4 H108 C32 N8 Cl20 O8\n1.0\n7.316827 0.000000 0.000000\n0.000000 14.713841 0.000000\n0.000000 0.000000 19.749574\nZr H C N Cl O\n4 108 32 8 20 8\ndirect\n0.724354 0.025763 0.351782 Zr\n0.775646 0.974237 0.851782 Zr\n0.224354 0.474237 0.648218 Zr\n0.275646 0.525763 0.148218 Zr\n0.942569 0.969803 0.468975 H\n0.557431 0.030197 0.968975 H\n0.442569 0.530197 0.531025 H\n0.057431 0.469803 0.031025 H\n0.791402 0.134930 0.101822 H\n0.708598 0.865070 0.601822 H\n0.291402 0.365070 0.898178 H\n0.208598 0.634930 0.398178 H\n0.442439 0.434687 0.404618 H\n0.057561 0.565313 0.904618 H\n0.942439 0.065313 0.595382 H\n0.557561 0.934687 0.095382 H\n0.066807 0.070890 0.138680 H\n0.433193 0.929110 0.638680 H\n0.566807 0.429110 0.861320 H\n0.933193 0.570890 0.361320 H\n0.192962 0.167342 0.107693 H\n0.307038 0.832658 0.607693 H\n0.692962 0.332658 0.892307 H\n0.807038 0.667342 0.392307 H\n0.078062 0.092525 0.049585 H\n0.421938 0.907475 0.549585 H\n0.578062 0.407475 0.950415 H\n0.921938 0.592525 0.450415 H\n0.947172 0.186120 0.211372 H\n0.552828 0.813880 0.711372 H\n0.447172 0.313880 0.788628 H\n0.052828 0.686120 0.288628 H\n0.751628 0.247670 0.180626 H\n0.748372 0.752330 0.680626 H\n0.251628 0.252330 0.819374 H\n0.248372 0.747670 0.319374 H\n0.979029 0.291661 0.167253 H\n0.520971 0.708339 0.667253 H\n0.479029 0.208339 0.832747 H\n0.020971 0.791661 0.332747 H\n0.754428 0.280618 0.052427 H\n0.745572 0.719382 0.552427 H\n0.254428 0.219382 0.947573 H\n0.245572 0.780618 0.447573 H\n0.882775 0.204116 0.999188 H\n0.617225 0.795884 0.499188 H\n0.382775 0.295884 0.000812 H\n0.117225 0.704116 0.500812 H\n0.998099 0.291468 0.046595 H\n0.501901 0.708532 0.546595 H\n0.498099 0.208532 0.953405 H\n0.001901 0.791468 0.453405 H\n0.188723 0.944773 0.361583 H\n0.311277 0.055227 0.861583 H\n0.688723 0.555227 0.638417 H\n0.811277 0.444773 0.138417 H\n0.232970 0.960172 0.450253 H\n0.267030 0.039828 0.950253 H\n0.732970 0.539828 0.549747 H\n0.767030 0.460172 0.049747 H\n0.197719 0.056578 0.396726 H\n0.302281 0.943422 0.896726 H\n0.697719 0.443422 0.603274 H\n0.802281 0.556578 0.103274 H\n0.252199 0.076410 0.272369 H\n0.247801 0.923590 0.772369 H\n0.752199 0.423590 0.727631 H\n0.747801 0.576410 0.227631 H\n0.413252 0.096397 0.204942 H\n0.086748 0.903603 0.704942 H\n0.913252 0.403603 0.795058 H\n0.586748 0.596397 0.295058 H\n0.372821 0.182029 0.267453 H\n0.127179 0.817971 0.767453 H\n0.872821 0.317971 0.732547 H\n0.627179 0.682029 0.232547 H\n0.224237 0.339975 0.344476 H\n0.275763 0.660025 0.844476 H\n0.724237 0.160025 0.655524 H\n0.775763 0.839975 0.155524 H\n0.226864 0.319226 0.434028 H\n0.273136 0.680774 0.934028 H\n0.726864 0.180774 0.565972 H\n0.773136 0.819226 0.065972 H\n0.339749 0.241609 0.377618 H\n0.160251 0.758391 0.877618 H\n0.839749 0.258391 0.622382 H\n0.660251 0.741609 0.122382 H\n0.692832 0.418552 0.334222 H\n0.807168 0.581448 0.834222 H\n0.192832 0.081448 0.665778 H\n0.307168 0.918552 0.165778 H\n0.489583 0.390075 0.287782 H\n0.010417 0.609925 0.787782 H\n0.989583 0.109925 0.712218 H\n0.510417 0.890075 0.212218 H\n0.639249 0.301375 0.318812 H\n0.860751 0.698625 0.818812 H\n0.139249 0.198625 0.681188 H\n0.360751 0.801375 0.181188 H\n0.722144 0.367670 0.450291 H\n0.777856 0.632330 0.950291 H\n0.222144 0.132330 0.549709 H\n0.277856 0.867670 0.049709 H\n0.609139 0.259207 0.445562 H\n0.890861 0.740793 0.945562 H\n0.109139 0.240793 0.554438 H\n0.390861 0.759207 0.054438 H\n0.516938 0.347824 0.498403 H\n0.983062 0.652176 0.998403 H\n0.016938 0.152176 0.501597 H\n0.483062 0.847824 0.001597 H\n0.073053 0.123905 0.099772 C\n0.426947 0.876095 0.599772 C\n0.573053 0.376095 0.900228 C\n0.926947 0.623905 0.400228 C\n0.894849 0.230028 0.170933 C\n0.605151 0.769972 0.670933 C\n0.394849 0.269972 0.829067 C\n0.105151 0.730028 0.329067 C\n0.883479 0.243599 0.046381 C\n0.616521 0.756401 0.546381 C\n0.383479 0.256401 0.953619 C\n0.116521 0.743599 0.453619 C\n0.157712 0.985880 0.406359 C\n0.342288 0.014120 0.906359 C\n0.657712 0.514120 0.593641 C\n0.842288 0.485880 0.093641 C\n0.383730 0.108094 0.258915 C\n0.116270 0.891906 0.758915 C\n0.883730 0.391906 0.741085 C\n0.616270 0.608094 0.241085 C\n0.304227 0.312962 0.386808 C\n0.195773 0.687038 0.886808 C\n0.804227 0.187038 0.613192 C\n0.695773 0.812962 0.113192 C\n0.581782 0.369066 0.328640 C\n0.918218 0.630934 0.828640 C\n0.081782 0.130934 0.671360 C\n0.418218 0.869066 0.171360 C\n0.589615 0.332907 0.451146 C\n0.910385 0.667093 0.951146 C\n0.089615 0.167093 0.548854 C\n0.410385 0.832907 0.048854 C\n0.903953 0.180063 0.104918 N\n0.596047 0.819937 0.604918 N\n0.403953 0.319937 0.895082 N\n0.096047 0.680063 0.395082 N\n0.476666 0.366202 0.393285 N\n0.023334 0.633798 0.893285 N\n0.976666 0.133798 0.606715 N\n0.523334 0.866202 0.106715 N\n0.899968 0.173474 0.351681 Cl\n0.600032 0.826526 0.851681 Cl\n0.399968 0.326526 0.648319 Cl\n0.100032 0.673474 0.148319 Cl\n0.600561 0.866103 0.367058 Cl\n0.899439 0.133897 0.867058 Cl\n0.100561 0.633897 0.632942 Cl\n0.399439 0.366103 0.132942 Cl\n0.911060 0.967616 0.253895 Cl\n0.588940 0.032384 0.753895 Cl\n0.411060 0.532384 0.746105 Cl\n0.088940 0.467616 0.246105 Cl\n0.593575 0.066585 0.465650 Cl\n0.906425 0.933415 0.965650 Cl\n0.093575 0.433415 0.534350 Cl\n0.406425 0.566585 0.034350 Cl\n0.948575 0.932262 0.572347 Cl\n0.551425 0.067738 0.072347 Cl\n0.448575 0.567738 0.427653 Cl\n0.051425 0.432262 0.927653 Cl\n0.525153 0.071377 0.298247 O\n0.974847 0.928623 0.798247 O\n0.025153 0.428623 0.701753 O\n0.474847 0.571377 0.201753 O\n0.963905 0.980552 0.419756 O\n0.536095 0.019448 0.919756 O\n0.463905 0.519448 0.580244 O\n0.036095 0.480552 0.080244 O\n",
"nsites": 180,
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"elements": [
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"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Zr",
"density": 1.4113992165959828,
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"volume": 2126.2120621985155,
"volume_molar": 7.113526846760742,
"formula_full": "Zr4 H108 C32 N8 Cl20 O8",
"formula_reduced": "ZrH27C8N2Cl5O2",
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"energy": -948.69481783,
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"spacegroup": 19
},
{
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],
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"formula_full": "Te4 H72 C36 S24 N12 Cl4",
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{
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"structure_string": "Si8 Te4 H88 Pd2 C32 Cl4\n1.0\n3.414475 12.613554 0.000000\n-3.414475 12.613554 0.000000\n0.000000 1.941310 20.784272\nSi Te H Pd C Cl\n8 4 88 2 32 4\ndirect\n0.390318 0.934864 0.358802 Si\n0.065136 0.609682 0.141198 Si\n0.609682 0.065136 0.641198 Si\n0.934864 0.390318 0.858802 Si\n0.391294 0.761034 0.611685 Si\n0.238966 0.608706 0.888315 Si\n0.608706 0.238966 0.388315 Si\n0.761034 0.391294 0.111685 Si\n0.698508 0.626714 0.493573 Te\n0.373286 0.301492 0.006427 Te\n0.301492 0.373286 0.506427 Te\n0.626714 0.698508 0.993573 Te\n0.319328 0.021196 0.475596 H\n0.978804 0.680672 0.024404 H\n0.680672 0.978804 0.524404 H\n0.021196 0.319328 0.975596 H\n0.493328 0.964085 0.439530 H\n0.035915 0.506672 0.060470 H\n0.506672 0.035915 0.560470 H\n0.964085 0.493328 0.939530 H\n0.681927 0.631283 0.620761 H\n0.368717 0.318073 0.879239 H\n0.318073 0.368717 0.379239 H\n0.631283 0.681927 0.120761 H\n0.462222 0.888221 0.591313 H\n0.111779 0.537778 0.908687 H\n0.537778 0.111779 0.408687 H\n0.888221 0.462222 0.091313 H\n0.585587 0.703984 0.267378 H\n0.296016 0.414413 0.232622 H\n0.414413 0.296016 0.732622 H\n0.703984 0.585587 0.767378 H\n0.666164 0.570262 0.341175 H\n0.429738 0.333836 0.158825 H\n0.333836 0.429738 0.658825 H\n0.570262 0.666164 0.841175 H\n0.747847 0.628016 0.317463 H\n0.371984 0.252153 0.182537 H\n0.252153 0.371984 0.682537 H\n0.628016 0.747847 0.817463 H\n0.429568 0.072503 0.297721 H\n0.927497 0.570432 0.202279 H\n0.570432 0.927497 0.702279 H\n0.072503 0.429568 0.797721 H\n0.189237 0.270341 0.338429 H\n0.729659 0.810763 0.161571 H\n0.810763 0.729659 0.661571 H\n0.270341 0.189237 0.838429 H\n0.231514 0.172065 0.266618 H\n0.827935 0.768486 0.233382 H\n0.768486 0.827935 0.733382 H\n0.172065 0.231514 0.766618 H\n0.141760 0.034548 0.314789 H\n0.965452 0.858240 0.185211 H\n0.858240 0.965452 0.685211 H\n0.034548 0.141760 0.814789 H\n0.044785 0.161698 0.387698 H\n0.838302 0.955215 0.112302 H\n0.955215 0.838302 0.612302 H\n0.161698 0.044785 0.887698 H\n0.227633 0.903453 0.389754 H\n0.096547 0.772367 0.110246 H\n0.772367 0.096547 0.610246 H\n0.903453 0.227633 0.889754 H\n0.648379 0.431625 0.672180 H\n0.568375 0.351621 0.827820 H\n0.351621 0.568375 0.327820 H\n0.431625 0.648379 0.172180 H\n0.665233 0.399266 0.588820 H\n0.600734 0.334767 0.911180 H\n0.334767 0.600734 0.411180 H\n0.399266 0.665233 0.088820 H\n0.467057 0.510403 0.637896 H\n0.489597 0.532943 0.862104 H\n0.532943 0.489597 0.362104 H\n0.510403 0.467057 0.137896 H\n0.104007 0.922694 0.564437 H\n0.077306 0.895993 0.935563 H\n0.895993 0.077306 0.435563 H\n0.922694 0.104007 0.064437 H\n0.287996 0.802122 0.503574 H\n0.197878 0.712004 0.996426 H\n0.712004 0.197878 0.496426 H\n0.802122 0.287996 0.003574 H\n0.119788 0.039785 0.533038 H\n0.960215 0.880212 0.966962 H\n0.880212 0.960215 0.466962 H\n0.039785 0.119788 0.033038 H\n0.147751 0.927240 0.702385 H\n0.072760 0.852249 0.797615 H\n0.852249 0.072760 0.297615 H\n0.927240 0.147751 0.202385 H\n0.138228 0.069184 0.676889 H\n0.930816 0.861772 0.823111 H\n0.861772 0.930816 0.323111 H\n0.069184 0.138228 0.176889 H\n0.338077 0.847145 0.726273 H\n0.152855 0.661923 0.773727 H\n0.661923 0.152855 0.273727 H\n0.847145 0.338077 0.226273 H\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.451751 0.918437 0.442720 C\n0.081563 0.548249 0.057280 C\n0.548249 0.081563 0.557280 C\n0.918437 0.451751 0.942720 C\n0.553207 0.739765 0.588368 C\n0.260235 0.446793 0.911632 C\n0.446793 0.260235 0.411632 C\n0.739765 0.553207 0.088368 C\n0.619396 0.685257 0.317646 C\n0.314743 0.380604 0.182354 C\n0.380604 0.314743 0.682354 C\n0.685257 0.619396 0.817646 C\n0.301393 0.131316 0.311273 C\n0.868684 0.698607 0.188727 C\n0.698607 0.868684 0.688727 C\n0.131316 0.301393 0.811273 C\n0.182125 0.015599 0.363753 C\n0.984401 0.817875 0.136247 C\n0.817875 0.984401 0.636247 C\n0.015599 0.182125 0.863753 C\n0.559055 0.501342 0.629114 C\n0.498658 0.440945 0.870886 C\n0.440945 0.498658 0.370886 C\n0.501342 0.559055 0.129114 C\n0.209820 0.893062 0.546948 C\n0.106938 0.790180 0.953052 C\n0.790180 0.106938 0.453052 C\n0.893062 0.209820 0.046948 C\n0.240569 0.915220 0.686484 C\n0.084780 0.759431 0.813516 C\n0.759431 0.084780 0.313516 C\n0.915220 0.240569 0.186484 C\n0.902982 0.679721 0.405146 Cl\n0.320279 0.097018 0.094854 Cl\n0.097018 0.320279 0.594854 Cl\n0.679721 0.902982 0.905146 Cl\n",
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],
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"formula_full": "Si8 Te4 H88 Pd2 C32 Cl4",
"formula_reduced": "Si4Te2H44Pd(C8Cl)2",
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{
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{
"id": "mp-776591",
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"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.488617 0.000000 0.000000\n-2.547012 6.981971 0.000000\n-0.371794 -1.504200 14.265790\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.256048 0.861944 0.695257 Li\n0.068225 0.465956 0.640715 Li\n0.407819 0.796846 0.974983 Li\n0.593851 0.202624 0.025904 Li\n0.932701 0.538317 0.357767 Li\n0.743236 0.132748 0.305797 Li\n0.335808 0.335428 0.835490 Mn\n0.666757 0.667543 0.667204 Mn\n0.668324 0.667265 0.166145 Mn\n0.334019 0.334194 0.331994 V\n0.994337 0.996795 0.499125 V\n0.001454 0.999051 0.000010 V\n0.013761 0.379104 0.145640 P\n0.320042 0.953629 0.186963 P\n0.348497 0.714940 0.480907 P\n0.640511 0.284691 0.518465 P\n0.681918 0.047810 0.812881 P\n0.992370 0.618723 0.854624 P\n0.052504 0.987548 0.325229 H\n0.278018 0.347635 0.007401 H\n0.390411 0.324811 0.661310 H\n0.616690 0.682550 0.338562 H\n0.722395 0.651754 0.992336 H\n0.943037 0.009134 0.675981 H\n0.093129 0.830530 0.902271 O\n0.059698 0.841219 0.225066 O\n0.137659 0.796243 0.447687 O\n0.211587 0.542771 0.885839 O\n0.297810 0.958389 0.078313 O\n0.036055 0.373437 0.254404 O\n0.351138 0.708349 0.587882 O\n0.249794 0.506036 0.430901 O\n0.054609 0.096966 0.371834 O\n0.274408 0.491689 0.107847 O\n0.280584 0.238223 0.961298 O\n0.576745 0.835540 0.766048 O\n0.541370 0.878278 0.214371 O\n0.388818 0.434348 0.706552 O\n0.619562 0.826432 0.447342 O\n0.371246 0.172760 0.552241 O\n0.617644 0.573460 0.292972 O\n0.461079 0.125247 0.786831 O\n0.423117 0.165502 0.233289 O\n0.721296 0.761005 0.039060 O\n0.729663 0.507918 0.892343 O\n0.942807 0.898834 0.629698 O\n0.744266 0.494632 0.567070 O\n0.629776 0.291785 0.409782 O\n0.979621 0.623028 0.747242 O\n0.705811 0.043167 0.921634 O\n0.792420 0.454500 0.118885 O\n0.852041 0.201627 0.547496 O\n0.942372 0.159415 0.774335 O\n0.911140 0.167628 0.098779 O\n",
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"id": "mp-1198893",
"created_at": "2022-09-04T14:41:08.322875Z",
"structure_string": "Cu4 H64 C24 S16 N24 O24\n1.0\n11.617736 0.000000 0.000000\n-1.344497 12.679804 0.000000\n-2.878838 -6.605640 12.420748\nCu H C S N O\n4 64 24 16 24 24\ndirect\n0.729099 0.284794 0.774316 Cu\n0.270901 0.715206 0.225684 Cu\n0.793387 0.217180 0.229944 Cu\n0.206613 0.782820 0.770056 Cu\n0.590652 0.153954 0.586148 H\n0.409348 0.846046 0.413852 H\n0.658005 0.279273 0.587319 H\n0.341995 0.720727 0.412681 H\n0.902607 0.283891 0.686019 H\n0.097393 0.716109 0.313981 H\n0.838139 0.142283 0.644898 H\n0.161861 0.857717 0.355102 H\n0.690192 0.353234 0.367923 H\n0.309808 0.646766 0.632077 H\n0.631077 0.206740 0.325966 H\n0.368923 0.793260 0.674034 H\n0.874312 0.262705 0.426997 H\n0.125688 0.737295 0.573003 H\n0.954802 0.360532 0.398143 H\n0.045198 0.639468 0.601857 H\n0.274210 0.504739 0.867504 H\n0.725790 0.495261 0.132496 H\n0.364017 0.414823 0.905361 H\n0.635983 0.585177 0.094639 H\n0.435591 0.552129 0.914266 H\n0.564409 0.447871 0.085734 H\n0.372294 0.322604 0.537717 H\n0.627706 0.677396 0.462283 H\n0.463186 0.227954 0.469561 H\n0.536814 0.772046 0.530439 H\n0.352258 0.170578 0.515983 H\n0.647742 0.829422 0.484017 H\n0.100494 0.125037 0.790016 H\n0.899506 0.874963 0.209984 H\n0.024328 0.104364 0.661037 H\n0.975672 0.895636 0.338963 H\n0.133726 0.239265 0.751734 H\n0.866274 0.760735 0.248266 H\n0.169577 0.381327 0.167626 H\n0.830423 0.618673 0.832374 H\n0.071676 0.462745 0.126730 H\n0.928324 0.537255 0.873270 H\n0.010582 0.322466 0.119095 H\n0.989418 0.677534 0.880905 H\n0.340453 0.141723 0.859198 H\n0.659547 0.858277 0.140802 H\n0.500174 0.200690 0.905393 H\n0.499826 0.799310 0.094607 H\n0.439947 0.055248 0.887526 H\n0.560053 0.944752 0.112474 H\n0.422829 0.373333 0.241040 H\n0.577171 0.626667 0.758960 H\n0.391950 0.252971 0.271713 H\n0.608050 0.747029 0.728287 H\n0.505102 0.384390 0.364945 H\n0.494898 0.615610 0.635055 H\n0.125471 0.148905 0.458153 H\n0.874529 0.851095 0.541847 H\n0.156769 0.308067 0.503058 H\n0.843231 0.691933 0.496942 H\n0.030462 0.238712 0.525130 H\n0.969538 0.761288 0.474870 H\n0.237357 0.977210 0.135004 H\n0.762643 0.022790 0.864996 H\n0.075909 0.941171 0.082474 H\n0.924091 0.058829 0.917526 H\n0.161561 0.079835 0.104801 H\n0.838439 0.920165 0.895199 H\n0.359605 0.474933 0.869452 C\n0.640395 0.525067 0.130548 C\n0.491863 0.354009 0.731803 C\n0.508137 0.645991 0.268197 C\n0.417805 0.250066 0.533445 C\n0.582195 0.749934 0.466555 C\n0.062677 0.170671 0.745674 C\n0.937323 0.829329 0.254326 C\n0.974601 0.284601 0.892768 C\n0.025399 0.715399 0.107232 C\n0.086101 0.373707 0.110893 C\n0.913899 0.626293 0.889107 C\n0.425782 0.145910 0.911516 C\n0.574218 0.854090 0.088484 C\n0.543246 0.216633 0.124845 C\n0.456754 0.783367 0.875155 C\n0.462619 0.322965 0.279558 C\n0.537381 0.677035 0.720442 C\n0.086132 0.226686 0.469462 C\n0.913868 0.773314 0.530538 C\n0.027567 0.142860 0.270936 C\n0.972433 0.857140 0.729064 C\n0.155548 0.013273 0.133449 C\n0.844452 0.986727 0.866551 C\n0.354612 0.397319 0.729517 S\n0.645388 0.602681 0.270483 S\n0.598063 0.392960 0.848107 S\n0.401937 0.607040 0.151893 S\n0.862396 0.346771 0.938099 S\n0.137604 0.653229 0.061901 S\n0.109298 0.296051 0.979747 S\n0.890702 0.703949 0.020253 S\n0.406604 0.212957 0.044992 S\n0.593396 0.787043 0.955008 S\n0.651517 0.154649 0.071380 S\n0.348483 0.845351 0.928620 S\n0.930769 0.120600 0.155071 S\n0.069231 0.879400 0.844929 S\n0.155090 0.082497 0.272325 S\n0.844910 0.917503 0.727675 S\n0.508406 0.288919 0.635177 N\n0.491594 0.711081 0.364823 N\n0.616026 0.246333 0.629126 N\n0.383974 0.753667 0.370874 N\n0.868295 0.226717 0.712646 N\n0.131705 0.773283 0.287354 N\n0.966432 0.223166 0.787468 N\n0.033568 0.776834 0.212532 N\n0.557923 0.011994 0.691452 N\n0.442077 0.988006 0.308548 N\n0.555568 0.271410 0.231044 N\n0.444432 0.728590 0.768956 N\n0.658671 0.267057 0.300337 N\n0.341329 0.732943 0.699663 N\n0.916652 0.271341 0.372604 N\n0.083348 0.728659 0.627396 N\n0.009064 0.206575 0.367035 N\n0.990936 0.793425 0.632965 N\n0.932004 0.505102 0.303056 N\n0.067996 0.494898 0.696944 N\n0.724636 0.512482 0.558518 N\n0.275364 0.487518 0.441482 N\n0.785267 0.072598 0.444079 N\n0.214733 0.927402 0.555921 N\n0.843059 0.417490 0.241527 O\n0.156941 0.582510 0.758473 O\n0.002141 0.505982 0.383046 O\n0.997859 0.494018 0.616954 O\n0.948677 0.592113 0.282333 O\n0.051323 0.407887 0.717667 O\n0.648469 0.096048 0.759554 O\n0.351531 0.903952 0.240446 O\n0.501122 0.015808 0.608669 O\n0.498878 0.984192 0.391331 O\n0.528022 0.925048 0.708741 O\n0.471978 0.074952 0.291259 O\n0.657567 0.427467 0.558932 O\n0.342433 0.572533 0.441068 O\n0.767832 0.610654 0.642170 O\n0.232168 0.389346 0.357830 O\n0.746551 0.497897 0.469784 O\n0.253449 0.502103 0.530216 O\n0.787970 0.185324 0.488319 O\n0.212030 0.814676 0.511681 O\n0.794933 0.021203 0.503211 O\n0.205067 0.978797 0.496789 O\n0.775099 0.015737 0.345190 O\n0.224901 0.984263 0.654810 O\n",
"nsites": 156,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-S",
"density": 1.6700023174454215,
"density_atomic": 0.08525950441334111,
"volume": 1829.7080316548224,
"volume_molar": 7.0633072540563315,
"formula_full": "Cu4 H64 C24 S16 N24 O24",
"formula_reduced": "CuH16C6S4(NO)6",
"formula_anonymous": "AB4C6D6E6F16",
"energy": -897.7269769400002,
"energy_per_atom": -5.754660108589745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -864.52697694,
"band_gap": 0.6443,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7837756,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.750000Z",
"spacegroup": 2
}
]
}